Diff of the two buildlogs: -- --- b1/build.log 2025-08-31 21:19:30.765476219 +0000 +++ b2/build.log 2025-08-31 22:30:35.294823679 +0000 @@ -1,6 +1,6 @@ I: pbuilder: network access will be disabled during build -I: Current time: Sat Oct 3 14:39:39 -12 2026 -I: pbuilder-time-stamp: 1791081579 +I: Current time: Mon Sep 1 11:19:38 +14 2025 +I: pbuilder-time-stamp: 1756675178 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/unstable-reproducible-base.tgz] I: copying local configuration @@ -34,53 +34,85 @@ dpkg-source: info: applying script-shebang-line.patch I: Not using root during the build. I: Installing the build-deps -I: user script /srv/workspace/pbuilder/3309663/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/2219675/tmp/hooks/D01_modify_environment starting +debug: Running on ionos11-amd64. +I: Changing host+domainname to test build reproducibility +I: Adding a custom variable just for the fun of it... +I: Changing /bin/sh to bash +'/bin/sh' -> '/bin/bash' +lrwxrwxrwx 1 root root 9 Aug 31 21:20 /bin/sh -> /bin/bash +I: Setting pbuilder2's login shell to /bin/bash +I: Setting pbuilder2's GECOS to second user,second room,second work-phone,second home-phone,second other +I: user script /srv/workspace/pbuilder/2219675/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/2219675/tmp/hooks/D02_print_environment starting I: set - BUILDDIR='/build/reproducible-path' - BUILDUSERGECOS='first user,first room,first work-phone,first home-phone,first other' - BUILDUSERNAME='pbuilder1' - BUILD_ARCH='amd64' - DEBIAN_FRONTEND='noninteractive' - DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=42 ' - DISTRIBUTION='unstable' - HOME='/root' - HOST_ARCH='amd64' + BASH=/bin/sh + BASHOPTS=checkwinsize:cmdhist:complete_fullquote:extquote:force_fignore:globasciiranges:globskipdots:hostcomplete:interactive_comments:patsub_replacement:progcomp:promptvars:sourcepath + BASH_ALIASES=() + BASH_ARGC=() + BASH_ARGV=() + BASH_CMDS=() + BASH_LINENO=([0]="12" [1]="0") + BASH_LOADABLES_PATH=/usr/local/lib/bash:/usr/lib/bash:/opt/local/lib/bash:/usr/pkg/lib/bash:/opt/pkg/lib/bash:. + BASH_SOURCE=([0]="/tmp/hooks/D02_print_environment" [1]="/tmp/hooks/D02_print_environment") + BASH_VERSINFO=([0]="5" [1]="2" [2]="37" [3]="1" [4]="release" [5]="x86_64-pc-linux-gnu") + BASH_VERSION='5.2.37(1)-release' + BUILDDIR=/build/reproducible-path + BUILDUSERGECOS='second user,second room,second work-phone,second home-phone,second other' + BUILDUSERNAME=pbuilder2 + BUILD_ARCH=amd64 + DEBIAN_FRONTEND=noninteractive + DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=40 ' + DIRSTACK=() + DISTRIBUTION=unstable + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=x86_64 + HOST_ARCH=amd64 IFS=' ' - INVOCATION_ID='74322020fc89434eb69cf4e78d0c8720' - LANG='C' - LANGUAGE='en_US:en' - LC_ALL='C' - MAIL='/var/mail/root' - OPTIND='1' - PATH='/usr/sbin:/usr/bin:/sbin:/bin:/usr/games' - PBCURRENTCOMMANDLINEOPERATION='build' - PBUILDER_OPERATION='build' - PBUILDER_PKGDATADIR='/usr/share/pbuilder' - PBUILDER_PKGLIBDIR='/usr/lib/pbuilder' - PBUILDER_SYSCONFDIR='/etc' - PPID='3309663' - PS1='# ' - PS2='> ' + INVOCATION_ID=15e8f46bbfa349428970dd0187abc607 + LANG=C + LANGUAGE=et_EE:et + LC_ALL=C + MACHTYPE=x86_64-pc-linux-gnu + MAIL=/var/mail/root + OPTERR=1 + OPTIND=1 + OSTYPE=linux-gnu + PATH=/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path + PBCURRENTCOMMANDLINEOPERATION=build + PBUILDER_OPERATION=build + PBUILDER_PKGDATADIR=/usr/share/pbuilder + PBUILDER_PKGLIBDIR=/usr/lib/pbuilder + PBUILDER_SYSCONFDIR=/etc + PIPESTATUS=([0]="0") + POSIXLY_CORRECT=y + PPID=2219675 PS4='+ ' - PWD='/' - SHELL='/bin/bash' - SHLVL='2' - SUDO_COMMAND='/usr/bin/timeout -k 18.1h 18h /usr/bin/ionice -c 3 /usr/bin/nice /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.2NvTGEKn/pbuilderrc_YfNb --distribution unstable --hookdir /etc/pbuilder/first-build-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/unstable-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.2NvTGEKn/b1 --logfile b1/build.log gromacs_2025.3-1.dsc' - SUDO_GID='111' - SUDO_HOME='/var/lib/jenkins' - SUDO_UID='106' - SUDO_USER='jenkins' - TERM='unknown' - TZ='/usr/share/zoneinfo/Etc/GMT+12' - USER='root' - _='/usr/bin/systemd-run' - http_proxy='http://213.165.73.152:3128' + PWD=/ + SHELL=/bin/bash + SHELLOPTS=braceexpand:errexit:hashall:interactive-comments:posix + SHLVL=3 + SUDO_COMMAND='/usr/bin/timeout -k 24.1h 24h /usr/bin/ionice -c 3 /usr/bin/nice -n 11 /usr/bin/unshare --uts -- /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.2NvTGEKn/pbuilderrc_kNjr --distribution unstable --hookdir /etc/pbuilder/rebuild-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/unstable-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.2NvTGEKn/b2 --logfile b2/build.log gromacs_2025.3-1.dsc' + SUDO_GID=111 + SUDO_HOME=/var/lib/jenkins + SUDO_UID=106 + SUDO_USER=jenkins + TERM=unknown + TZ=/usr/share/zoneinfo/Etc/GMT-14 + UID=0 + USER=root + _='I: set' + http_proxy=http://46.16.76.132:3128 I: uname -a - Linux ionos15-amd64 6.12.41+deb13-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.12.41-1 (2025-08-12) x86_64 GNU/Linux + Linux i-capture-the-hostname 6.12.41+deb13-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.12.41-1 (2025-08-12) x86_64 GNU/Linux I: ls -l /bin - lrwxrwxrwx 1 root root 7 Aug 10 2025 /bin -> usr/bin -I: user script /srv/workspace/pbuilder/3309663/tmp/hooks/D02_print_environment finished + lrwxrwxrwx 1 root root 7 Aug 10 12:30 /bin -> usr/bin +I: user script /srv/workspace/pbuilder/2219675/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -535,7 +567,7 @@ Get: 337 http://deb.debian.org/debian unstable/main amd64 texlive-latex-recommended all 2025.20250727-3 [8454 kB] Get: 338 http://deb.debian.org/debian unstable/main amd64 texlive-pictures all 2025.20250727-3 [22.1 MB] Get: 339 http://deb.debian.org/debian unstable/main amd64 texlive-latex-extra all 2025.20250727-3 [27.4 MB] -Fetched 401 MB in 11s (35.7 MB/s) +Fetched 401 MB in 1min 58s (3381 kB/s) Preconfiguring packages ... Selecting previously unselected package libexpat1:amd64. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 19897 files and directories currently installed.) @@ -1629,8 +1661,8 @@ Setting up tzdata (2025b-5) ... Current default time zone: 'Etc/UTC' -Local time is now: Sun Oct 4 02:43:54 UTC 2026. -Universal Time is now: Sun Oct 4 02:43:54 UTC 2026. +Local time is now: Sun Aug 31 21:29:20 UTC 2025. +Universal Time is now: Sun Aug 31 21:29:20 UTC 2025. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up libfontenc1:amd64 (1:1.1.8-1+b2) ... @@ -1954,7 +1986,11 @@ Building tag database... -> Finished parsing the build-deps I: Building the package -I: Running cd /build/reproducible-path/gromacs-2025.3/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-genchanges -S > ../gromacs_2025.3-1_source.changes +I: user script /srv/workspace/pbuilder/2219675/tmp/hooks/A99_set_merged_usr starting +Not re-configuring usrmerge for unstable +I: user script /srv/workspace/pbuilder/2219675/tmp/hooks/A99_set_merged_usr finished +hostname: Name or service not known +I: Running cd /build/reproducible-path/gromacs-2025.3/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-genchanges -S > ../gromacs_2025.3-1_source.changes dpkg-buildpackage: info: source package gromacs dpkg-buildpackage: info: source version 2025.3-1 dpkg-buildpackage: info: source distribution unstable @@ -2164,8 +2200,8 @@ -- Performing Test COMPILER_HAS_DEPRECATED_ATTR - Success -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "8.2.3", minimum required is "4.0.0") found components: pygments -- Found LATEX: /usr/bin/latex --- Configuring done (31.7s) --- Generating done (0.8s) +-- Configuring done (16.0s) +-- Generating done (0.9s) -- Build files have been written to: /build/reproducible-path/gromacs-2025.3/build/basic (mkdir -p build/basic-dp; cd build/basic-dp; cmake \ /build/reproducible-path/gromacs-2025.3 -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_RULE_MESSAGES=OFF -DCMAKE_INSTALL_PREFIX="/usr" -DCMAKE_EXE_LINKER_FLAGS="-Wl,-z,relro -Wl,-z,now" -DCMAKE_SKIP_RPATH=ON -DGMX_EXTERNAL_ZLIB=ON -DGMX_USE_MUPARSER=EXTERNAL -DGMX_VERSION_STRING_OF_FORK="Debian-2025.3-1" -DGMX_GIT_VERSION_INFO=OFF -DGMX_HWLOC=ON -DGMX_SIMD=SSE4.1 -DGMX_MPI=OFF -DGMX_DOUBLE=ON) @@ -2363,8 +2399,8 @@ -- Performing Test COMPILER_HAS_DEPRECATED_ATTR - Success -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "8.2.3", minimum required is "4.0.0") found components: pygments -- Found LATEX: /usr/bin/latex --- Configuring done (16.3s) --- Generating done (0.9s) +-- Configuring done (21.3s) +-- Generating done (1.0s) -- Build files have been written to: /build/reproducible-path/gromacs-2025.3/build/basic-dp (mkdir -p build/mpi; cd build/mpi; CC=/usr/bin/mpicc CXX=/usr/bin/mpicxx cmake \ /build/reproducible-path/gromacs-2025.3 -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_RULE_MESSAGES=OFF -DCMAKE_INSTALL_PREFIX="/usr" -DCMAKE_EXE_LINKER_FLAGS="-Wl,-z,relro -Wl,-z,now" -DCMAKE_SKIP_RPATH=ON -DGMX_EXTERNAL_ZLIB=ON -DGMX_USE_MUPARSER=EXTERNAL -DGMX_VERSION_STRING_OF_FORK="Debian-2025.3-1" -DGMX_GIT_VERSION_INFO=OFF -DGMX_HWLOC=ON -DGMX_SIMD=SSE4.1 -DGMX_MPI=ON -DMPIEXEC="/usr/bin/mpiexec" -DGMXAPI=ON -DGMX_PYTHON_PACKAGE=ON) @@ -2586,8 +2622,8 @@ -- Performing Test HAVE_NO_IMPLICIT_INT_FLOAT_CONVERSION - Success -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "8.2.3", minimum required is "4.0.0") found components: pygments -- Found LATEX: /usr/bin/latex --- Configuring done (29.9s) --- Generating done (0.9s) +-- Configuring done (74.7s) +-- Generating done (4.4s) -- Build files have been written to: /build/reproducible-path/gromacs-2025.3/build/mpi (mkdir -p build/mpi-dp; cd build/mpi-dp; CC=/usr/bin/mpicc CXX=/usr/bin/mpicxx cmake \ /build/reproducible-path/gromacs-2025.3 -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_RULE_MESSAGES=OFF -DCMAKE_INSTALL_PREFIX="/usr" -DCMAKE_EXE_LINKER_FLAGS="-Wl,-z,relro -Wl,-z,now" -DCMAKE_SKIP_RPATH=ON -DGMX_EXTERNAL_ZLIB=ON -DGMX_USE_MUPARSER=EXTERNAL -DGMX_VERSION_STRING_OF_FORK="Debian-2025.3-1" -DGMX_GIT_VERSION_INFO=OFF -DGMX_HWLOC=ON -DGMX_SIMD=SSE4.1 -DGMX_MPI=ON -DMPIEXEC="/usr/bin/mpiexec" -DGMX_DOUBLE=ON) @@ -2799,211 +2835,211 @@ -- Performing Test COMPILER_HAS_DEPRECATED_ATTR - Success -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "8.2.3", minimum required is "4.0.0") found components: pygments -- Found LATEX: /usr/bin/latex --- Configuring done (32.9s) --- Generating done (6.6s) +-- Configuring done (53.3s) +-- Generating done (1.3s) -- Build files have been written to: /build/reproducible-path/gromacs-2025.3/build/mpi-dp touch configure-stamp dh_testdir -/usr/bin/make -j42 -C build/basic +/usr/bin/make -j40 -C build/basic make[1]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.3 -B/build/reproducible-path/gromacs-2025.3/build/basic --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.3/build/basic/CMakeFiles /build/reproducible-path/gromacs-2025.3/build/basic//CMakeFiles/progress.marks /usr/bin/make -f CMakeFiles/Makefile2 all make[2]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/selection /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/selection /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.3/build/basic/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/options /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/options /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' +cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs 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/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvar_neuralnetworkcompute.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvaratoms.cpp +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.3-Debian_2025.3_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.3 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.3/build/basic/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.3/build/basic/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.3-1 -P /build/reproducible-path/gromacs-2025.3/cmake/gmxGenerateVersionInfoWithoutGit.cmake -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/bwlzh.c -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong 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-DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/rpc_xdr/xdr.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/selection/parser.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarbias_abf.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/coder.c +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/selection/scanner.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -cd 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/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/errhandler.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/tmpi_malloc.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/energyanalysis && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include 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-I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/list.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/list.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/list.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/list.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 0%] Built target energyanalysis -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/rle.c +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/lib/md5.c +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -isystem 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-I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/topology.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/topology.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/topology.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/topology.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarproxy_tcl.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/lib/md5.c +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/list.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/list.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/list.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/list.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/type.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/scan.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/numa_malloc.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/once.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarproxy_volmaps.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvars_memstream.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarscript.cpp @@ -3014,11 +3050,7 @@ cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarvalue.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/nr_jacobi.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 0%] Built target scanner -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 4%] Built target thread_mpi -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 4%] Built target linearalgebra +[ 0%] Built target linearalgebra /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/pulling /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/pulling /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" @@ -3032,10 +3064,14 @@ cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/pullutil.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/transformationcoordinate.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 4%] Built target options +[ 0%] Built target scanner +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +[ 4%] Built target thread_mpi make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' [ 6%] Built target tng_io_obj make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +[ 6%] Built target options +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' [ 8%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend @@ -3053,10 +3089,10 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/modularsimulator/andersentemperaturecoupling.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -MF CMakeFiles/taskassignment.dir/findallgputasks.cpp.o.d -o CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/findallgputasks.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/reportgpuusage.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -MF CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/modularsimulator/checkpointhelper.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -MF CMakeFiles/taskassignment.dir/resourcedivision.cpp.o.d -o CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/resourcedivision.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/reportgpuusage.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/compositesimulatorelement.cpp.o -MF CMakeFiles/modularsimulator.dir/compositesimulatorelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/compositesimulatorelement.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/modularsimulator/compositesimulatorelement.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -MF CMakeFiles/taskassignment.dir/resourcedivision.cpp.o.d -o CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/resourcedivision.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/taskassignment.cpp.o -MF CMakeFiles/taskassignment.dir/taskassignment.cpp.o.d -o CMakeFiles/taskassignment.dir/taskassignment.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/taskassignment.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o -MF CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o.d -o CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/modularsimulator/computeglobalselement.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/usergpuids.cpp @@ -3919,47 +3955,47 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/gmxapi /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/programs /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' +cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f share/template/CMakeFiles/template.dir/build.make share/template/CMakeFiles/template.dir/build -/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/share/template && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT share/template/CMakeFiles/template.dir/template.cpp.o -MF CMakeFiles/template.dir/template.cpp.o.d -o CMakeFiles/template.dir/template.cpp.o -c /build/reproducible-path/gromacs-2025.3/share/template/template.cpp -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat 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'/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/exceptions.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/context.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/context.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/context.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/context.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include 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api/gmxapi/CMakeFiles/gmxapi.dir/cpp/md.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/md.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/md.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/md.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/integrator.cpp.o -MF CMakeFiles/nblib.dir/integrator.cpp.o.d -o CMakeFiles/nblib.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/integrator.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include 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-std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/mdmodule.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include 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/build/reproducible-path/gromacs-2025.3/api/nblib/interactions.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/mdsignals.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include 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-Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/molecules.cpp.o -MF CMakeFiles/nblib.dir/molecules.cpp.o.d -o CMakeFiles/nblib.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/molecules.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/session.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/session.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/session.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/session.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -MF CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o.d -o CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/nbnxmsetuphelpers.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/status.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/status.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/status.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/status.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/session.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/session.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/session.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/session.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include 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api/nblib/CMakeFiles/nblib.dir/particlesequencer.cpp.o -MF CMakeFiles/nblib.dir/particlesequencer.cpp.o.d -o CMakeFiles/nblib.dir/particlesequencer.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/particlesequencer.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/status.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/status.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/status.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/status.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particletype.cpp.o -MF CMakeFiles/nblib.dir/particletype.cpp.o.d -o CMakeFiles/nblib.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/particletype.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/simulationstate.cpp.o -MF CMakeFiles/nblib.dir/simulationstate.cpp.o.d -o CMakeFiles/nblib.dir/simulationstate.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/simulationstate.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/version.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/version.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/version.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/version.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/workflow.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/topologyhelpers.cpp.o -MF CMakeFiles/nblib.dir/topologyhelpers.cpp.o.d -o CMakeFiles/nblib.dir/topologyhelpers.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/topologyhelpers.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tpr.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/workflow.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/topology.cpp.o -MF CMakeFiles/nblib.dir/topology.cpp.o.d -o CMakeFiles/nblib.dir/topology.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/topology.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tpr.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/tpr.cpp.o -MF CMakeFiles/nblib.dir/tpr.cpp.o.d -o CMakeFiles/nblib.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/tpr.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/virials.cpp.o -MF CMakeFiles/nblib.dir/virials.cpp.o.d -o CMakeFiles/nblib.dir/virials.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/virials.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/calculator.cpp @@ -3991,8 +4027,8 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib/samples /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/samples /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/samples && /usr/bin/c++ -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -MF CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o.d -o CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/samples/methane-water-integration.cpp @@ -4009,7 +4045,7 @@ make[2]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.3/build/basic/CMakeFiles 0 make[1]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -/usr/bin/make -j42 -C build/basic-dp +/usr/bin/make -j40 -C build/basic-dp make[1]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.3 -B/build/reproducible-path/gromacs-2025.3/build/basic-dp --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.3/build/basic-dp/CMakeFiles /build/reproducible-path/gromacs-2025.3/build/basic-dp//CMakeFiles/progress.marks @@ -4019,16 +4055,16 @@ /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/selection /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/selection /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" @@ -4053,164 +4089,164 @@ cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.3-Debian_2025.3_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.3 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.3/build/basic-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.3/build/basic-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.3-1 -P /build/reproducible-path/gromacs-2025.3/cmake/gmxGenerateVersionInfoWithoutGit.cmake +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/selection/parser.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c 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VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.3/build/basic-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.3/build/basic-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.3-1 -P /build/reproducible-path/gromacs-2025.3/cmake/gmxGenerateVersionInfoWithoutGit.cmake +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/rpc_xdr/xdr.cpp /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H 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CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/selection/parser.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/rpc_xdr/xdr.cpp /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/rpc_xdr/xdr_array.cpp +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/errhandler.cpp -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/rpc_xdr/xdr_float.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/selection/scanner.cpp -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/tmpi_malloc.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/bwlzh.c -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/rpc_xdr/xdr_stdio.cpp +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/eigensolver.cpp -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast 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/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/bwt.c make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvar.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/atomic.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/gmx_arpack.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/lock.cpp -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/energyanalysis && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops 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/build/reproducible-path/gromacs-2025.3/src/external/colvars/colvar_neuralnetworkcompute.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractoption.cpp.o -MF CMakeFiles/options.dir/abstractoption.cpp.o.d -o CMakeFiles/options.dir/abstractoption.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/options/abstractoption.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/matrix.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/pthreads.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/mdrun.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/lock.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/energyanalysis && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H 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/usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsassigner.cpp.o -MF CMakeFiles/options.dir/optionsassigner.cpp.o.d -o CMakeFiles/options.dir/optionsassigner.cpp.o 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/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarcomp_neuralnetwork.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 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/build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarcomp_rotations.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/event.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/event.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/event.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/event.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/warnmalloc.c cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarcomp_torchann.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scatter.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scatter.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scatter.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/scatter.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce_fast.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce_fast.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce_fast.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/reduce_fast.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/gather.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/gather.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/gather.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/gather.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarcomp_volmaps.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' [ 2%] Built target energyanalysis -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarcomp_volmaps.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvardeps.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/group.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/group.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/group.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/group.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_init.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_init.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_init.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/tmpi_init.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvargrid.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' [ 2%] Built target mdrun_objlib -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/topology.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/topology.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/topology.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/topology.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/list.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/list.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/list.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/list.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/type.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/scan.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include 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-I/build/reproducible-path/gromacs-2025.3/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/lib/tng_io.c cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/scan.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/numa_malloc.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/lib/md5.c cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarproxy_tcl.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarproxy_volmaps.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvars_memstream.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/once.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarscript.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarscript_commands.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_bias.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_bias.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_bias.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarscript_commands_bias.cpp @@ -4219,6 +4255,8 @@ cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarvalue.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/nr_jacobi.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 2%] Built target scanner +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' [ 2%] Built target linearalgebra /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' @@ -4235,12 +4273,10 @@ make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' [ 6%] Built target thread_mpi make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 6%] Built target scanner +[ 6%] Built target options make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' [ 8%] Built target tng_io_obj make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 8%] Built target options -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' [ 10%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend @@ -4249,26 +4285,26 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/modularsimulator/andersentemperaturecoupling.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/decidegpuusage.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -MF CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/modularsimulator/checkpointhelper.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/forceelement.cpp.o -MF CMakeFiles/modularsimulator.dir/forceelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/forceelement.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/modularsimulator/forceelement.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/freeenergyperturbationdata.cpp.o -MF CMakeFiles/modularsimulator.dir/freeenergyperturbationdata.cpp.o.d -o CMakeFiles/modularsimulator.dir/freeenergyperturbationdata.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/modularsimulator/freeenergyperturbationdata.cpp @@ -5127,40 +5163,40 @@ make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/resourceassignment.cpp -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/box.cpp.o -MF CMakeFiles/nblib.dir/box.cpp.o.d -o CMakeFiles/nblib.dir/box.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/box.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/context.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/context.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/context.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/context.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/context.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/context.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/context.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/context.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -MF CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o.d -o CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/gmxcalculatorcpu.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/exceptions.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/integrator.cpp.o -MF CMakeFiles/nblib.dir/integrator.cpp.o.d -o CMakeFiles/nblib.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/integrator.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/gmxapi.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include 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/build/reproducible-path/gromacs-2025.3/api/nblib/integrator.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external 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-I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/session.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/session.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/session.cpp.o 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/interactions.cpp.o -MF CMakeFiles/nblib.dir/interactions.cpp.o.d -o CMakeFiles/nblib.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/interactions.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/status.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/status.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/status.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/status.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/molecules.cpp.o -MF CMakeFiles/nblib.dir/molecules.cpp.o.d -o CMakeFiles/nblib.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/molecules.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external 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-I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/version.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/version.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/version.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/version.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particlesequencer.cpp.o -MF CMakeFiles/nblib.dir/particlesequencer.cpp.o.d -o CMakeFiles/nblib.dir/particlesequencer.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/particlesequencer.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/workflow.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particletype.cpp.o -MF CMakeFiles/nblib.dir/particletype.cpp.o.d -o CMakeFiles/nblib.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/particletype.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/status.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/status.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/status.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/status.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tpr.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/simulationstate.cpp.o -MF CMakeFiles/nblib.dir/simulationstate.cpp.o.d -o CMakeFiles/nblib.dir/simulationstate.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/simulationstate.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/system.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/system.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/system.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/system.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/topologyhelpers.cpp.o -MF CMakeFiles/nblib.dir/topologyhelpers.cpp.o.d -o CMakeFiles/nblib.dir/topologyhelpers.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/topologyhelpers.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/version.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/version.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/version.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/version.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/topology.cpp.o -MF CMakeFiles/nblib.dir/topology.cpp.o.d -o CMakeFiles/nblib.dir/topology.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/topology.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/tpr.cpp.o -MF CMakeFiles/nblib.dir/tpr.cpp.o.d -o CMakeFiles/nblib.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/tpr.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/virials.cpp.o -MF CMakeFiles/nblib.dir/virials.cpp.o.d -o CMakeFiles/nblib.dir/virials.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/virials.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/workflow.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/calculator.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tpr.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/transformations.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/conversions.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/convertGmxToNblib.cpp @@ -5186,12 +5222,12 @@ cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib/samples /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/samples && /usr/bin/c++ -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -MF CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o.d -o CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/samples/methane-water-integration.cpp +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/samples && /usr/bin/c++ -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -MF CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o.d -o CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/samples/argon-forces-integration.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/samples && /usr/bin/c++ -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -MF CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o.d -o CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/samples/methane-water-integration.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/samples && /usr/bin/cmake -E cmake_link_script CMakeFiles/argon-forces-integration.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/argon-forces-integration.dir/link.d "CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o" -o ../../../bin/argon-forces-integration ../../../lib/libnblib_gmx.so.0.1.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -Wl,-rpath-link,/build/reproducible-path/gromacs-2025.3/build/basic-dp/lib make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' @@ -5203,7 +5239,7 @@ make[2]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.3/build/basic-dp/CMakeFiles 0 make[1]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -/usr/bin/make -j42 -C build/basic tests +/usr/bin/make -j40 -C build/basic tests make[1]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.3 -B/build/reproducible-path/gromacs-2025.3/build/basic --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/make -f CMakeFiles/Makefile2 tests @@ -5216,29 +5252,29 @@ /usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/depend /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/programs /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.3/build/basic/src/external/googletest/googletest/CMakeFiles/gtest.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/selection /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/selection /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.3/build/basic/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/selection /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/selection /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' +cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.3/build/basic/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" @@ -5249,84 +5285,78 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build -/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -cd /build/reproducible-path/gromacs-2025.3 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.3-Debian_2025.3_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.3 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.3/build/basic/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.3/build/basic/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.3-1 -P /build/reproducible-path/gromacs-2025.3/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/external/googletest/googletest && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -Dgtest_EXPORTS -I/build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -I/build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest.dir/src/gtest-all.cc.o -MF CMakeFiles/gtest.dir/src/gtest-all.cc.o.d -o CMakeFiles/gtest.dir/src/gtest-all.cc.o -c /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/src/gtest-all.cc -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' +cd /build/reproducible-path/gromacs-2025.3 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.3-Debian_2025.3_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.3 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.3/build/basic/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.3/build/basic/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.3-1 -P /build/reproducible-path/gromacs-2025.3/cmake/gmxGenerateVersionInfoWithoutGit.cmake +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' +make[4]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -make[4]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' [ 0%] Built target internal_rpc_xdr +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +[ 0%] Built target lmfit_objlib +[ 0%] Built target mdrun_objlib make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -[ 0%] Built target mdrun_objlib [ 0%] Built target scanner [ 0%] Built target energyanalysis +[ 0%] Built target linearalgebra +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' +cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/pulling /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/pulling /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +[ 0%] Built target release-version-info [ 1%] Built target tng_io_obj -[ 1%] Built target linearalgebra -[ 1%] Built target lmfit_objlib make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/pulling /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/pulling /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" [ 1%] Built target options -[ 1%] Built target release-version-info [ 3%] Built target thread_mpi make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' [ 5%] Built target pulling -[ 7%] Built target colvars_objlib /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' @@ -5334,10 +5364,16 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' make[4]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +[ 7%] Built target colvars_objlib [ 7%] Built target taskassignment make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build @@ -5379,8 +5415,8 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib/samples /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/samples /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. @@ -5388,8 +5424,8 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +[ 61%] Built target argon-forces-integration [ 62%] Built target methane-water-integration -[ 62%] Built target argon-forces-integration cd /build/reproducible-path/gromacs-2025.3/build/basic/src/external/googletest/googletest && /usr/bin/cmake -E cmake_link_script CMakeFiles/gtest.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,--dependency-file=CMakeFiles/gtest.dir/link.d -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgtest.so.1.13.0 -o ../../../../lib/libgtest.so.1.13.0 "CMakeFiles/gtest.dir/src/gtest-all.cc.o" cd /build/reproducible-path/gromacs-2025.3/build/basic/src/external/googletest/googletest && /usr/bin/cmake -E cmake_symlink_library ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgtest.so @@ -5452,31 +5488,31 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/depend +/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/depend cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/testutils/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/testutils/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/testutils/tests/CMakeFiles/testutils-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/testutils/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/testutils/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/depend /usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/depend +/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/utility/tests/CMakeFiles/utility-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/depend /usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/depend /usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' +cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build.make src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' @@ -5485,11 +5521,11 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/colvars/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/colvars/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/nnpot/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/nnpot/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' +cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/DependInfo.cmake "--color=" @@ -5497,59 +5533,53 @@ /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/depend -/usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/depend +/usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/depend +/usr/bin/make -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -/usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make 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'/build/reproducible-path/gromacs-2025.3/build/basic' +/usr/bin/make -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/depend cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/hardware/tests 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/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/physicalnodecommunicator_mpi.cpp +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/alignedallocator.cpp.o -MF CMakeFiles/utility-test.dir/alignedallocator.cpp.o.d -o CMakeFiles/utility-test.dir/alignedallocator.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/alignedallocator.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxlib/nonbonded/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxlib/nonbonded/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem 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-DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2025.3/build/basic/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem 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make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem 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directory '/build/reproducible-path/gromacs-2025.3/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -/usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/awh_setup.cpp.o -MF CMakeFiles/awh-test.dir/awh_setup.cpp.o.d -o CMakeFiles/awh-test.dir/awh_setup.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/awh/tests/awh_setup.cpp -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -MF CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o.d -o CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/calc_verletbuf.cpp -/usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/qmmm/tests/qmmminputgenerator.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/densityfitting/tests/densityfitting.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/colvars/tests/colvars.cpp /usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build /usr/bin/make -f src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build.make src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +/usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/qmmm/tests/qmmminputgenerator.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -/usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build /usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/nnpot/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/nnpot/tests/nnpot.cpp -cd 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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/build/reproducible-path/gromacs-2025.3/src/gromacs/listed_forces/tests/bonded.cpp -/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build -/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build -/usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2025.3/src/gromacs/onlinehelp/tests/mock_helptopic.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include 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/build/reproducible-path/gromacs-2025.3/src/gromacs/domdec/tests/haloexchange_mpi.cpp -/usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o -MF CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/ewald/tests/pmebsplinetest.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/fft/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fft/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/fft/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong 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/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2025.3/src/gromacs/hardware/tests/cpuinfo.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -/usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build -/usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build -/usr/bin/make -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o -MF CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o.d -o CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/math/tests/arrayrefwithpadding.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o -MF CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o.d -o CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdrunutility/tests/threadaffinitytest.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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/usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/terminationhelper.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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-isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calcvir.cpp.o -MF CMakeFiles/mdlib-test.dir/calcvir.cpp.o.d 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/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection 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-I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o -MF CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o.d -o CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/listed_forces/tests/position_restraints.cpp [ 65%] Built target domdec-mpi-test -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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-I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 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-DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o -MF CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o.d -o CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o -c 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/domdec-test.dir/link.d "CMakeFiles/domdec-test.dir/hashedmap.cpp.o" "CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o" "CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +/usr/bin/ar qc ../../../../lib/libmdrunutility-test-shared.a "CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o" "CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" +/usr/bin/ranlib ../../../../lib/libmdrunutility-test-shared.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +[ 66%] Built target domdec-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" 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src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/qmmm/tests/qmmm.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include 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/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tables/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tables/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tables/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -isystem 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cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/timing/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/timing/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/timing/tests/CMakeFiles/timing-test.dir/DependInfo.cmake "--color=" @@ -5812,234 +5855,180 @@ /usr/bin/make -f src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build.make src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/timing/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/timing/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/timing/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/timing/tests/CMakeFiles/timing-test.dir/timing.cpp.o -MF CMakeFiles/timing-test.dir/timing.cpp.o.d -o CMakeFiles/timing-test.dir/timing.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/timing/tests/timing.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/mdspan.cpp.o -MF CMakeFiles/mdspan-test.dir/mdspan.cpp.o.d -o CMakeFiles/mdspan-test.dir/mdspan.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdspan/tests/mdspan.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/pbcutil/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pbcutil-test.dir/link.txt --verbose=1 /usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/topology/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/topology/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/topology/tests/CMakeFiles/topology-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/timing/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/timing/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/timing/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/timing/tests/CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/atoms.cpp.o -MF CMakeFiles/topology-test.dir/atoms.cpp.o.d -o CMakeFiles/topology-test.dir/atoms.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/topology/tests/atoms.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/domdec-test.dir/link.d "CMakeFiles/domdec-test.dir/hashedmap.cpp.o" "CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o" "CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/mdspan.cpp.o -MF CMakeFiles/mdspan-test.dir/mdspan.cpp.o.d -o CMakeFiles/mdspan-test.dir/mdspan.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdspan/tests/mdspan.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/fft/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fft-test.dir/link.txt --verbose=1 +cd 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-I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o -MF CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o.d -o CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/nbnxm/tests/simd_energy_accumulator.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/testutils-test.dir/link.d "CMakeFiles/testutils-test.dir/interactivetest.cpp.o" "CMakeFiles/testutils-test.dir/naming.cpp.o" "CMakeFiles/testutils-test.dir/refdata_tests.cpp.o" "CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o" "CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o" "CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/idef.cpp.o -MF CMakeFiles/topology-test.dir/idef.cpp.o.d -o CMakeFiles/topology-test.dir/idef.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/topology/tests/idef.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o -MF CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o.d -o CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/simd/tests/bootstrap_loadstore.cpp [ 66%] Built target testutils-test -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar.cpp.o -MF CMakeFiles/simd-test.dir/scalar.cpp.o.d -o CMakeFiles/simd-test.dir/scalar.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/simd/tests/scalar.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o -MF CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/ewald/tests/pmesplinespreadtest.cpp /usr/bin/ar qc ../../../lib/libnblib_test_infrastructure.a CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o /usr/bin/ranlib ../../../lib/libnblib_test_infrastructure.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/index.cpp.o -MF CMakeFiles/topology-test.dir/index.cpp.o.d -o CMakeFiles/topology-test.dir/index.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/topology/tests/index.cpp [ 66%] Built target nblib_test_infrastructure -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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src/gromacs/math/tests/CMakeFiles/math-test.dir/densityfit.cpp.o -MF CMakeFiles/math-test.dir/densityfit.cpp.o.d -o CMakeFiles/math-test.dir/densityfit.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/math/tests/densityfit.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/listed_forces-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tables/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/table-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/ewald/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/ewald-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nnpot_applied_forces-test.dir/link.d "CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpottopologypreprocessor.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nnpot_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energyoutput.cpp.o -MF CMakeFiles/mdlib-test.dir/energyoutput.cpp.o.d -o CMakeFiles/mdlib-test.dir/energyoutput.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/energyoutput.cpp [ 67%] Built target nnpot_applied_forces-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/taskassignment/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/taskassignment/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/taskassignment/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/dofit.cpp.o -MF CMakeFiles/math-test.dir/dofit.cpp.o.d -o CMakeFiles/math-test.dir/dofit.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/math/tests/dofit.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o -MF CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o.d -o CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/tests/pbcenums.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/listed_forces-test.dir/link.d "CMakeFiles/listed_forces-test.dir/bonded.cpp.o" "CMakeFiles/listed_forces-test.dir/pairs.cpp.o" "CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o" "CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/listed_forces-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -P CMakeFiles/mdrun_test_infrastructure.dir/cmake_clean_target.cmake -[ 67%] Built target listed_forces-test -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/table-test.dir/link.d "CMakeFiles/table-test.dir/splinetable.cpp.o" "CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/table-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/qmmm_applied_forces-test.dir/link.d "CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/qmmm_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun_test_infrastructure.dir/link.txt --verbose=1 -[ 67%] Built target table-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask32.cpp.o -MF CMakeFiles/utility-test.dir/bitmask32.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask32.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/bitmask32.cpp +[ 67%] Built target qmmm_applied_forces-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include 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-I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o -MF CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o.d -o CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/math/tests/exponentialmovingaverage.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxlib/nonbonded/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxlib/nonbonded/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o -MF CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o.d -o CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/nbnxm/tests/simd_energy_accumulator.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/ewald-test.dir/link.d "CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o" "CMakeFiles/ewald-test.dir/pmegathertest.cpp.o" "CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o" "CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o" "CMakeFiles/ewald-test.dir/pme.cpp.o" "CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o" "CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/ewald-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 69%] Built target ewald-test -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/testsystem.cpp.o -MF CMakeFiles/nbnxm-test.dir/testsystem.cpp.o.d -o CMakeFiles/nbnxm-test.dir/testsystem.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/nbnxm/tests/testsystem.cpp -/usr/bin/ar qc ../../../../lib/libmdrun_test_infrastructure.a CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -/usr/bin/ranlib ../../../../lib/libmdrun_test_infrastructure.a +/usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' +cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" 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/usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 69%] Built target compat-test -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask32.cpp.o -MF CMakeFiles/utility-test.dir/bitmask32.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask32.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/bitmask32.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdspan-test.dir/link.d 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-I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem 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../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 -lm ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 69%] Built target pull-test -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/leapfrogtestdata.cpp +[ 67%] Built target nonbonded-fep-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem 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CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o -MF CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o.d -o CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/random/tests/uniformrealdistribution.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +/usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' +cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/simd/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/simd/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/simd/tests/CMakeFiles/simd-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +/usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/invertmatrix.cpp.o -MF CMakeFiles/math-test.dir/invertmatrix.cpp.o.d -o CMakeFiles/math-test.dir/invertmatrix.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/math/tests/invertmatrix.cpp -cd 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energyoutput.cpp.o -MF CMakeFiles/mdlib-test.dir/energyoutput.cpp.o.d -o CMakeFiles/mdlib-test.dir/energyoutput.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/energyoutput.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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directory '/build/reproducible-path/gromacs-2025.3/build/basic' -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settletestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/settletestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/settletestdata.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/settletestdata.cpp -[ 69%] Built target pbcutil-test -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/settletestrunners.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/shake.cpp.o -MF CMakeFiles/mdlib-test.dir/shake.cpp.o.d -o CMakeFiles/mdlib-test.dir/shake.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/shake.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o -MF CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o.d -o CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/simulationsignal.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nonbonded-fep-test.dir/link.d "CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o" "CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nonbonded-fep-test ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 -lm ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +[ 67%] Built target taskassignment-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/matrix.cpp.o -MF CMakeFiles/math-test.dir/matrix.cpp.o.d -o CMakeFiles/math-test.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/math/tests/matrix.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/multidimarray.cpp.o -MF CMakeFiles/math-test.dir/multidimarray.cpp.o.d -o CMakeFiles/math-test.dir/multidimarray.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/math/tests/multidimarray.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/listed_forces-test.dir/link.d "CMakeFiles/listed_forces-test.dir/bonded.cpp.o" "CMakeFiles/listed_forces-test.dir/pairs.cpp.o" "CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o" "CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/listed_forces-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/updategroups.cpp.o -MF CMakeFiles/mdlib-test.dir/updategroups.cpp.o.d -o CMakeFiles/mdlib-test.dir/updategroups.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/updategroups.cpp -[ 69%] Built target nonbonded-fep-test -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/device_management.cpp.o -MF CMakeFiles/hardware-test.dir/device_management.cpp.o.d -o CMakeFiles/hardware-test.dir/device_management.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/hardware/tests/device_management.cpp +[ 67%] Built target listed_forces-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem 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-DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include 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../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/density_fitting_applied_forces-test.dir/link.txt --verbose=1 +[ 67%] Built target hardware-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src 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/build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdspan-test.dir/link.d "CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o" "CMakeFiles/mdspan-test.dir/extents.cpp.o" "CMakeFiles/mdspan-test.dir/extensions.cpp.o" "CMakeFiles/mdspan-test.dir/layouts.cpp.o" "CMakeFiles/mdspan-test.dir/mdspan.cpp.o" "CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdspan-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/pulling/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pull-test.dir/link.txt --verbose=1 +[ 67%] Built target mdspan-test /usr/bin/make -f src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/DependInfo.cmake "--color=" +cd 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Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/pointers.cpp.o -MF CMakeFiles/compat-test.dir/pointers.cpp.o.d -o CMakeFiles/compat-test.dir/pointers.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/compat/tests/pointers.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/entropy.cpp.o -MF CMakeFiles/gmxana-test.dir/entropy.cpp.o.d -o CMakeFiles/gmxana-test.dir/entropy.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxana/tests/entropy.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include 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-Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxana/tests/gmx_chi.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nbnxm-test.dir/link.d "CMakeFiles/nbnxm-test.dir/exclusions.cpp.o" "CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o" "CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o" "CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o" "CMakeFiles/nbnxm-test.dir/testsystem.cpp.o" "CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 69%] Built target nbnxm-test -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o -MF CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o.d -o CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/simd/tests/simd_floatingpoint.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/topology/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/topology-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/friction_metric.cpp.o -MF CMakeFiles/awh-test.dir/friction_metric.cpp.o.d -o CMakeFiles/awh-test.dir/friction_metric.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/awh/tests/friction_metric.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/random/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/random-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/topology-test.dir/link.d "CMakeFiles/topology-test.dir/atoms.cpp.o" "CMakeFiles/topology-test.dir/exclusionblocks.cpp.o" "CMakeFiles/topology-test.dir/idef.cpp.o" "CMakeFiles/topology-test.dir/index.cpp.o" "CMakeFiles/topology-test.dir/mtop.cpp.o" "CMakeFiles/topology-test.dir/symtab.cpp.o" "CMakeFiles/topology-test.dir/topsort.cpp.o" "CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/topology-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 70%] Built target topology-test -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/density_fitting_applied_forces-test.dir/link.d "CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/density_fitting_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 70%] Built target random-test -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o -MF 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/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/colvars_applied_forces-test.dir/link.d "CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/colvars_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nbnxm-test.dir/link.d "CMakeFiles/nbnxm-test.dir/exclusions.cpp.o" "CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o" "CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o" "CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o" "CMakeFiles/nbnxm-test.dir/testsystem.cpp.o" "CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 70%] Built target colvars_applied_forces-test -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/repeatingsection.cpp.o -MF CMakeFiles/options-test.dir/repeatingsection.cpp.o.d -o CMakeFiles/options-test.dir/repeatingsection.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/options/tests/repeatingsection.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/hardware-test.dir/link.d "CMakeFiles/hardware-test.dir/cpuinfo.cpp.o" "CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/device_management.cpp.o" "CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/hardware-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 70%] Built target hardware-test -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/timeunitmanager.cpp.o -MF CMakeFiles/options-test.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options-test.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/options/tests/timeunitmanager.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/treesupport.cpp.o -MF CMakeFiles/options-test.dir/treesupport.cpp.o.d -o CMakeFiles/options-test.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/options/tests/treesupport.cpp +[ 67%] Built target colvars_applied_forces-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/paddedvector.cpp.o -MF CMakeFiles/math-test.dir/paddedvector.cpp.o.d -o CMakeFiles/math-test.dir/paddedvector.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/math/tests/paddedvector.cpp +[ 67%] Built target nbnxm-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar_math.cpp.o -MF CMakeFiles/simd-test.dir/scalar_math.cpp.o.d -o CMakeFiles/simd-test.dir/scalar_math.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/simd/tests/scalar_math.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pull-test.dir/link.d "CMakeFiles/pull-test.dir/pull.cpp.o" "CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/pulling.dir/output.cpp.o ../CMakeFiles/pulling.dir/pull.cpp.o ../CMakeFiles/pulling.dir/pull_rotation.cpp.o ../CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o ../CMakeFiles/pulling.dir/pullutil.cpp.o ../CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -o ../../../../bin/pull-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/mtop.cpp.o -MF CMakeFiles/topology-test.dir/mtop.cpp.o.d -o CMakeFiles/topology-test.dir/mtop.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/topology/tests/mtop.cpp +[ 67%] Built target pull-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/bitmask128.cpp /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/depend +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/cstringutil.cpp.o -MF CMakeFiles/utility-test.dir/cstringutil.cpp.o.d -o CMakeFiles/utility-test.dir/cstringutil.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/cstringutil.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/random/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/random-test.dir/link.txt --verbose=1 make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' @@ -6049,75 +6038,161 @@ /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/DependInfo.cmake "--color=" +/usr/bin/ar qc ../../../../lib/libmdrun_test_infrastructure.a CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o +/usr/bin/ranlib ../../../../lib/libmdrun_test_infrastructure.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp +[ 67%] Built target mdrun_test_infrastructure +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd.cpp.o -MF CMakeFiles/simd-test.dir/simd.cpp.o.d -o CMakeFiles/simd-test.dir/simd.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/simd/tests/simd.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o -MF CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o.d -o CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/defaultinitializationallocator.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -MF CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o.d -o CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/enumerationhelpers.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o -MF CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o.d -o CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/freeenergyparameters.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/random-test.dir/link.d "CMakeFiles/random-test.dir/exponentialdistribution.cpp.o" "CMakeFiles/random-test.dir/gammadistribution.cpp.o" "CMakeFiles/random-test.dir/normaldistribution.cpp.o" "CMakeFiles/random-test.dir/seed.cpp.o" "CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o" "CMakeFiles/random-test.dir/threefry.cpp.o" "CMakeFiles/random-test.dir/uniformintdistribution.cpp.o" "CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o" "CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/random-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +[ 67%] Built target random-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem 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/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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src/gromacs/utility/tests/CMakeFiles/utility-test.dir/path.cpp.o -MF CMakeFiles/utility-test.dir/path.cpp.o.d -o CMakeFiles/utility-test.dir/path.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/path.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests/solvate.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/awh-test.dir/link.txt --verbose=1 /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/depend +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" 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'/build/reproducible-path/gromacs-2025.3/build/basic' -cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 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/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem 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CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/physicalnodecommunicator.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +/usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' +cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" 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/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/awh-test.dir/link.d "CMakeFiles/awh-test.dir/awh_setup.cpp.o" "CMakeFiles/awh-test.dir/bias.cpp.o" "CMakeFiles/awh-test.dir/biasgrid.cpp.o" "CMakeFiles/awh-test.dir/biassharing.cpp.o" "CMakeFiles/awh-test.dir/biasstate.cpp.o" "CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o" "CMakeFiles/awh-test.dir/friction_metric.cpp.o" "CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/awh-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +[ 70%] Built target awh-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include 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src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxana/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxana-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include 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-make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 70%] Built target mdtypes-test -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include 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src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/analysisdata/tests/datatest.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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--verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem 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CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/coordinateio/tests/outputadaptercontainer.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o -MF CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o.d -o CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/coordinateio/tests/outputadapters.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx1-test.dir/link.d "CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx1-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o -MF CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o.d -o CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/simulationsignal.cpp +[ 70%] Built target pdb2gmx1-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests/gpp_bond_atomtype.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxana-test.dir/link.d "CMakeFiles/gmxana-test.dir/entropy.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o" 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/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/fixedcapacityvector.cpp +[ 73%] Built target topology-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/energyanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/energyanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o -MF CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o.d -o CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/energyanalysis/tests/legacyenergy.cpp /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests/CMakeFiles/tool-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setatoms.cpp.o -MF CMakeFiles/coordinateio-test.dir/setatoms.cpp.o.d -o CMakeFiles/coordinateio-test.dir/setatoms.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/coordinateio/tests/setatoms.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/make_ndx.cpp.o -MF CMakeFiles/tool-test.dir/make_ndx.cpp.o.d -o CMakeFiles/tool-test.dir/make_ndx.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/tools/tests/make_ndx.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setatoms.cpp.o -MF CMakeFiles/coordinateio-test.dir/setatoms.cpp.o.d -o CMakeFiles/coordinateio-test.dir/setatoms.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/coordinateio/tests/setatoms.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/leapfrogtestrunners_gpu.cpp +/usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' +cd /build/reproducible-path/gromacs-2025.3/build/basic && 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/convert-tpr-with-leaks.cpp.o -MF CMakeFiles/tool-test-with-leaks.dir/convert-tpr-with-leaks.cpp.o.d -o CMakeFiles/tool-test-with-leaks.dir/convert-tpr-with-leaks.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/tools/tests/convert-tpr-with-leaks.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/energyanalysis/tests && 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o -MF CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o.d -o CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/inmemoryserializer.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/settletestrunners_gpu.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" 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-Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/energyanalysis-test.dir/link.d "CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o" "CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o" "CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/energyanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 75%] Built target energyanalysis-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" 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/build/reproducible-path/gromacs-2025.3/src/gromacs/tools/tests/helpwriting.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 76%] Built target gpu_utils-test -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include 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-Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o -MF CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/fileio/tests/mrcdensitymap.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o -MF CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/fileio/tests/mrcdensitymapheader.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx2-test.dir/link.d "CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o" 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-I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem 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src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' +cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" 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src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include 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/build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/interactiveMD.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx1-test.dir/link.d "CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx1-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 76%] Built target pdb2gmx1-test -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 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/build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx3-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" 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/build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/swapcoords.cpp +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/depend +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/trjconv.cpp.o -MF CMakeFiles/tool-test.dir/trjconv.cpp.o.d -o CMakeFiles/tool-test.dir/trjconv.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/tools/tests/trjconv.cpp +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' +cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include 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-Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o -MF CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o.d -o CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/physicalnodecommunicator.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/simd/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/simd-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o -MF CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o.d -o CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/boxdeformation.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/energyanalysis-test.dir/link.d "CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o" "CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o" "CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/energyanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +[ 73%] Built target energyanalysis-test +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem 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/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/options/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/options-test.dir/link.txt --verbose=1 +[ 74%] Built target tool-test-with-leaks +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/textreader.cpp.o -MF CMakeFiles/utility-test.dir/textreader.cpp.o.d -o CMakeFiles/utility-test.dir/textreader.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/textreader.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/grompp.cpp.o -MF CMakeFiles/mdrun-io-test.dir/grompp.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/grompp.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/grompp.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o -MF CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/initialconstraints.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o -MF CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o.d -o CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/wholemoleculetransform.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/options-test.dir/link.d "CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o" "CMakeFiles/options-test.dir/filenameoption.cpp.o" "CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o" "CMakeFiles/options-test.dir/option.cpp.o" "CMakeFiles/options-test.dir/optionsassigner.cpp.o" "CMakeFiles/options-test.dir/repeatingsection.cpp.o" "CMakeFiles/options-test.dir/timeunitmanager.cpp.o" "CMakeFiles/options-test.dir/treesupport.cpp.o" "CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/options-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include 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'/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/termination.cpp.o -MF CMakeFiles/mdrun-io-test.dir/termination.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/termination.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/termination.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/timecontrol.cpp.o -MF CMakeFiles/fileio-test.dir/timecontrol.cpp.o.d -o CMakeFiles/fileio-test.dir/timecontrol.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/fileio/tests/timecontrol.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o -MF CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o.d -o CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/fileio/tests/fileioxdrserializer.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/simd-test.dir/link.d "CMakeFiles/simd-test.dir/base.cpp.o" "CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o" "CMakeFiles/simd-test.dir/scalar.cpp.o" "CMakeFiles/simd-test.dir/scalar_util.cpp.o" "CMakeFiles/simd-test.dir/scalar_math.cpp.o" "CMakeFiles/simd-test.dir/simd.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o" "CMakeFiles/simd-test.dir/simd_integer.cpp.o" "CMakeFiles/simd-test.dir/simd_math.cpp.o" "CMakeFiles/simd-test.dir/simd_memory.cpp.o" "CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/simd4.cpp.o" "CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd4_math.cpp.o" "CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/simd-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx3-test.dir/link.d "CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx3-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +[ 76%] Built target simd-test cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/tngio.cpp.o -MF CMakeFiles/fileio-test.dir/tngio.cpp.o.d -o CMakeFiles/fileio-test.dir/tngio.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/fileio/tests/tngio.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/xvgio.cpp.o -MF CMakeFiles/fileio-test.dir/xvgio.cpp.o.d -o CMakeFiles/fileio-test.dir/xvgio.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/fileio/tests/xvgio.cpp [ 78%] Built target pdb2gmx3-test -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/grompp.cpp.o -MF CMakeFiles/mdrun-io-test.dir/grompp.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/grompp.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/grompp.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/xvgio.cpp.o -MF CMakeFiles/fileio-test.dir/xvgio.cpp.o.d -o CMakeFiles/fileio-test.dir/xvgio.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/fileio/tests/xvgio.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/correlations-test.dir/link.d "CMakeFiles/correlations-test.dir/autocorr.cpp.o" "CMakeFiles/correlations-test.dir/correlationdataset.cpp.o" "CMakeFiles/correlations-test.dir/expfit.cpp.o" "CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o" "CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/correlations-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +[ 79%] Built target correlations-test cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT 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src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/DependInfo.cmake "--color=" -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/simd-test.dir/link.d "CMakeFiles/simd-test.dir/base.cpp.o" "CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o" "CMakeFiles/simd-test.dir/scalar.cpp.o" "CMakeFiles/simd-test.dir/scalar_util.cpp.o" "CMakeFiles/simd-test.dir/scalar_math.cpp.o" "CMakeFiles/simd-test.dir/simd.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o" "CMakeFiles/simd-test.dir/simd_integer.cpp.o" "CMakeFiles/simd-test.dir/simd_math.cpp.o" "CMakeFiles/simd-test.dir/simd_memory.cpp.o" "CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/simd4.cpp.o" "CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd4_math.cpp.o" "CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/simd-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a 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-isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/orires.cpp +[ 79%] Built target mdrun-modules-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem 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CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include 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src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/simple_mdrun.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include 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"CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-single-rank-algorithms-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +[ 79%] Built target mdrun-single-rank-algorithms-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/selection/tests && 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-I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/strconvert.cpp.o -MF CMakeFiles/utility-test.dir/strconvert.cpp.o.d -o CMakeFiles/utility-test.dir/strconvert.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/strconvert.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-output-test.dir/link.d "CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o" "CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o" "CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o" "CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o" "CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-output-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem 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-DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdlib-test.dir/link.d "CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o" "CMakeFiles/mdlib-test.dir/calcvir.cpp.o" "CMakeFiles/mdlib-test.dir/constr.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/ebin.cpp.o" "CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o" "CMakeFiles/mdlib-test.dir/energyoutput.cpp.o" "CMakeFiles/mdlib-test.dir/expanded.cpp.o" "CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o" "CMakeFiles/mdlib-test.dir/langevin.cpp.o" "CMakeFiles/mdlib-test.dir/langevintestdata.cpp.o" "CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrog.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o" 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/usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o -MF CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o.d -o CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/constantacceleration.cpp -[ 82%] Built target mdrun-modules-test -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o -MF CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o.d -o CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/boxdeformation.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +[ 82%] Built target mdlib-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" 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/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/multisimtest.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem 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-I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/mimic.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic 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-I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/replicaexchange.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem 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'/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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/usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 82%] Built target mdrun-tpi-test cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include 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/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem 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/usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/textwriter.cpp.o -MF CMakeFiles/utility-test.dir/textwriter.cpp.o.d -o CMakeFiles/utility-test.dir/textwriter.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/textwriter.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/analysisdata/tests && /usr/bin/cmake -P CMakeFiles/analysisdata-test-shared.dir/cmake_clean_target.cmake -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem 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CMakeFiles/analysisdata-test-shared.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include 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-I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/options-test.dir/link.d "CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o" "CMakeFiles/options-test.dir/filenameoption.cpp.o" "CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o" "CMakeFiles/options-test.dir/option.cpp.o" "CMakeFiles/options-test.dir/optionsassigner.cpp.o" "CMakeFiles/options-test.dir/repeatingsection.cpp.o" "CMakeFiles/options-test.dir/timeunitmanager.cpp.o" "CMakeFiles/options-test.dir/treesupport.cpp.o" "CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/options-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 83%] Built target options-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/DependInfo.cmake "--color=" @@ -6465,142 +6494,130 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/pull.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/pull.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/pull.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/fileio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fileio-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.d "CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-single-rank-algorithms-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/depend +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/periodicactions_basic.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/DependInfo.cmake "--color=" -[ 83%] Built target mdrun-single-rank-algorithms-test -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/typetraits.cpp.o -MF CMakeFiles/utility-test.dir/typetraits.cpp.o.d -o CMakeFiles/utility-test.dir/typetraits.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/typetraits.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/tool-test.dir/link.d "CMakeFiles/tool-test.dir/dump.cpp.o" "CMakeFiles/tool-test.dir/helpwriting.cpp.o" "CMakeFiles/tool-test.dir/make_ndx.cpp.o" "CMakeFiles/tool-test.dir/report_methods.cpp.o" "CMakeFiles/tool-test.dir/trjconv.cpp.o" "CMakeFiles/tool-test.dir/convert-tpr.cpp.o" "CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/tool-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem 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../../../../lib/libanalysisdata-test-shared.a "CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" -/usr/bin/ranlib ../../../../lib/libanalysisdata-test-shared.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 83%] Built target analysisdata-test-shared -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include 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-Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem 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/usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests/restraint.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include 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-I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/status.cpp.o -MF CMakeFiles/gmxapi-test.dir/status.cpp.o.d -o CMakeFiles/gmxapi-test.dir/status.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests/status.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 84%] Built target fileio-test -cd /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/system.cpp.o -MF CMakeFiles/gmxapi-test.dir/system.cpp.o.d -o CMakeFiles/gmxapi-test.dir/system.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests/system.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-io-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-test.dir/link.d "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" "CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" "CMakeFiles/mdrun-test.dir/freezegroups.cpp.o" "CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o" "CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o" "CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +[ 84%] Built target mdrun-test /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/depend -cd /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/version.cpp.o -MF CMakeFiles/gmxapi-test.dir/version.cpp.o.d -o CMakeFiles/gmxapi-test.dir/version.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests/version.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests/runner.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-tpi-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/status.cpp.o -MF CMakeFiles/gmxapi-test.dir/status.cpp.o.d -o CMakeFiles/gmxapi-test.dir/status.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests/status.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/cpp/workflow/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests -isystem 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-Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -MF CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o.d -o CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests/stopsignaler.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/system.cpp.o -MF CMakeFiles/gmxapi-test.dir/system.cpp.o.d -o CMakeFiles/gmxapi-test.dir/system.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests/system.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/cpp/workflow/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/minimize-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/analysisdata/tests && /usr/bin/cmake -P CMakeFiles/analysisdata-test-shared.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test-shared.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-io-test.dir/link.d "CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o" "CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o" "CMakeFiles/mdrun-io-test.dir/grompp.cpp.o" "CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o" "CMakeFiles/mdrun-io-test.dir/termination.cpp.o" "CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-io-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +/usr/bin/ar qc ../../../../lib/libanalysisdata-test-shared.a "CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" +/usr/bin/ranlib ../../../../lib/libanalysisdata-test-shared.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' [ 84%] Built target mdrun-io-test -cd /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/cpp/workflow/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd 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'/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem 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CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/coordinateio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/coordinateio-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-tpi-test.dir/link.d "CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o" "CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-tpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +[ 84%] Built target mdrun-tpi-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-setup-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 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-Wl,--dependency-file=CMakeFiles/minimize-test.dir/link.d "CMakeFiles/minimize-test.dir/minimize.cpp.o" "CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/minimize-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +[ 84%] Built target minimize-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd 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-Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -MF CMakeFiles/nblib-setup-test.dir/particletype.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/tests/particletype.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/coordinateio-test.dir/link.d "CMakeFiles/coordinateio-test.dir/builder.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o" "CMakeFiles/coordinateio-test.dir/register.cpp.o" "CMakeFiles/coordinateio-test.dir/requirements.cpp.o" "CMakeFiles/coordinateio-test.dir/setatoms.cpp.o" "CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o" "CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o" "CMakeFiles/coordinateio-test.dir/settimestep.cpp.o" "CMakeFiles/coordinateio-test.dir/testmodule.cpp.o" "CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/coordinateio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' [ 84%] Built target coordinateio-test -cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include 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'/build/reproducible-path/gromacs-2025.3/build/basic' -cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o -MF CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/tests/nbnxmsetup.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include 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/build/reproducible-path/gromacs-2025.3/api/nblib/tests/simstate.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include 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../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/plumed/tests 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/traits.cpp.o -MF CMakeFiles/nblib-util-test.dir/traits.cpp.o.d -o CMakeFiles/nblib-util-test.dir/traits.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/util/tests/traits.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem 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-c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/plumed/tests/plumed_md_test.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/fileio-test.dir/link.d "CMakeFiles/fileio-test.dir/checkpoint.cpp.o" "CMakeFiles/fileio-test.dir/confio.cpp.o" "CMakeFiles/fileio-test.dir/filemd5.cpp.o" "CMakeFiles/fileio-test.dir/filetypes.cpp.o" "CMakeFiles/fileio-test.dir/matio.cpp.o" "CMakeFiles/fileio-test.dir/mrcserializer.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o" "CMakeFiles/fileio-test.dir/readinp.cpp.o" "CMakeFiles/fileio-test.dir/timecontrol.cpp.o" "CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o" "CMakeFiles/fileio-test.dir/tngio.cpp.o" "CMakeFiles/fileio-test.dir/xvgio.cpp.o" "CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fileio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +[ 85%] Built target fileio-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -MF CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/tests/pbcholder.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/molecules.cpp.o -MF CMakeFiles/nblib-setup-test.dir/molecules.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/tests/molecules.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem 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/build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/gmxcalculator.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/workflow-details-test.dir/link.d "CMakeFiles/workflow-details-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +[ 87%] Built target workflow-details-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem 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-DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-test.dir/link.txt --verbose=1 /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/depend +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-non-integrator-test.dir/link.txt --verbose=1 make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 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"CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem 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-o CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/tests/nbnxmsetup.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/topology.cpp.o -MF CMakeFiles/nblib-setup-test.dir/topology.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/topology.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/tests/topology.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-test.dir/link.d "CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 84%] Built target mdrun-multisim-replex-test -cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/gmxcalculator.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/helpers.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/workflow-details-test.dir/link.d "CMakeFiles/workflow-details-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/virials.cpp.o -MF CMakeFiles/nblib-setup-test.dir/virials.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/virials.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/tests/virials.cpp +[ 87%] Built target mdrun-multisim-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-non-integrator-test.dir/link.d "CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-non-integrator-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +[ 87%] Built target mdrun-non-integrator-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/commandline/tests/cmdlinehelpwriter.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-pme-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/commandline/tests/cmdlinemodulemanager.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/commandline/tests/cmdlinemodulemanagertest.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +[ 87%] Built target mdrun-multisim-replex-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem 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/build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/depend -[ 85%] Built target workflow-details-test -cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include 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/build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 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-c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdrunutility/tests/threadaffinity.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/typetests.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-coupling-test.dir/link.txt --verbose=1 /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/depend -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-basic-test.dir/link.txt --verbose=1 make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem 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CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdrunutility/tests/threadaffinity_mpi.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/calculator.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-test.dir/link.d "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" "CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" "CMakeFiles/mdrun-test.dir/freezegroups.cpp.o" "CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o" "CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o" "CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 87%] Built target mdrun-test -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-coupling-test.dir/link.d "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-coupling-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-basic-test.dir/link.d "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-basic-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 87%] Built target mdrun-coordination-coupling-test -cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/conversions.cpp -[ 87%] Built target mdrun-coordination-basic-test -cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/shiftforces.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -MF CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdrunutility/tests/threadaffinity.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-tpr-test.dir/link.txt --verbose=1 /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/depend +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-test.dir/link.txt --verbose=1 make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/onlinehelp/tests/helpformat.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/cpp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-tpr-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/commandline/tests/cmdlinemodulemanager.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxapi-test.dir/link.d "CMakeFiles/gmxapi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o" "CMakeFiles/gmxapi-test.dir/system.cpp.o" "CMakeFiles/gmxapi-test.dir/version.cpp.o" "CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-pme-test.dir/link.d "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 87%] Built target gmxapi-test -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/onlinehelp/tests/helpmanager.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-test.dir/link.txt --verbose=1 +[ 87%] Built target mdrun-mpi-pme-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 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-isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/helpers.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-basic-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong 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/build/reproducible-path/gromacs-2025.3/src/gromacs/commandline/tests/cmdlineparser.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem 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-lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-coupling-test.dir/link.txt --verbose=1 +[ 88%] Built target mdrun-mpi-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2025.3/src/gromacs/onlinehelp/tests/helpmanager.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-basic-test.dir/link.d "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-basic-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +[ 88%] Built target mdrun-coordination-basic-test cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/onlinehelp/tests/helpwritercontext.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src 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/build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/util/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-util-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-coupling-test.dir/link.d "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-coupling-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/pargs.cpp.o -MF CMakeFiles/commandline-test.dir/pargs.cpp.o.d -o CMakeFiles/commandline-test.dir/pargs.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/commandline/tests/pargs.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include 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-Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-constraints-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/commandline/tests/cmdlinemodulemanagertest.cpp +[ 88%] Built target mdrun-coordination-coupling-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/listedtesthelpers.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-constraints-test.dir/link.d "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-constraints-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +[ 88%] Built target mdrun-coordination-constraints-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/utility-test.dir/link.d "CMakeFiles/utility-test.dir/alignedallocator.cpp.o" "CMakeFiles/utility-test.dir/arrayref.cpp.o" "CMakeFiles/utility-test.dir/booltype.cpp.o" "CMakeFiles/utility-test.dir/bitmask32.cpp.o" "CMakeFiles/utility-test.dir/bitmask64.cpp.o" "CMakeFiles/utility-test.dir/bitmask128.cpp.o" "CMakeFiles/utility-test.dir/cstringutil.cpp.o" "CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o" "CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o" "CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o" "CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o" "CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o" "CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o" "CMakeFiles/utility-test.dir/listoflists.cpp.o" "CMakeFiles/utility-test.dir/logger.cpp.o" "CMakeFiles/utility-test.dir/message_string_collector.cpp.o" "CMakeFiles/utility-test.dir/path.cpp.o" "CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o" "CMakeFiles/utility-test.dir/range.cpp.o" "CMakeFiles/utility-test.dir/scope_guard.cpp.o" "CMakeFiles/utility-test.dir/strconvert.cpp.o" "CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o" "CMakeFiles/utility-test.dir/stringutil.cpp.o" "CMakeFiles/utility-test.dir/template_mp.cpp.o" "CMakeFiles/utility-test.dir/textreader.cpp.o" "CMakeFiles/utility-test.dir/textwriter.cpp.o" "CMakeFiles/utility-test.dir/typetraits.cpp.o" "CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integration-test.dir/link.txt --verbose=1 +[ 89%] Built target utility-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/kernels.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/typetests.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-util-test.dir/link.d "CMakeFiles/nblib-util-test.dir/setup.cpp.o" "CMakeFiles/nblib-util-test.dir/traits.cpp.o" "CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-util-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +[ 89%] Built target nblib-util-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/calculator.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-integration-test.dir/link.d "CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o" "CMakeFiles/nblib-integration-test.dir/simstate.cpp.o" "CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integration-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +[ 89%] Built target nblib-integration-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/conversions.cpp /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/depend -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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88%] Built target mdrun-coordination-constraints-test cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -MF CMakeFiles/analysisdata-test.dir/lifetime.cpp.o.d -o CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/analysisdata/tests/lifetime.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integration-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-rotation-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/util/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-util-test.dir/link.txt --verbose=1 -/usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/depend -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-integration-test.dir/link.d "CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o" "CMakeFiles/nblib-integration-test.dir/simstate.cpp.o" "CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integration-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxapi-test.dir/link.d "CMakeFiles/gmxapi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o" "CMakeFiles/gmxapi-test.dir/system.cpp.o" "CMakeFiles/gmxapi-test.dir/version.cpp.o" "CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/transformations.cpp +[ 89%] Built target gmxapi-test +/usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-simulator-comparison-test.dir/link.txt --verbose=1 -[ 88%] Built target nblib-integration-test -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/commandline/tests/cmdlineprogramcontext.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/filenm.cpp.o -MF CMakeFiles/commandline-test.dir/filenm.cpp.o.d -o CMakeFiles/commandline-test.dir/filenm.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/commandline/tests/filenm.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/pargs.cpp.o -MF CMakeFiles/commandline-test.dir/pargs.cpp.o.d -o CMakeFiles/commandline-test.dir/pargs.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/commandline/tests/pargs.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/moduletest.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-rotation-test.dir/link.d "CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o" "CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-rotation-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 88%] Built target mdrun-rotation-test -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/angle.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-util-test.dir/link.d "CMakeFiles/nblib-util-test.dir/setup.cpp.o" "CMakeFiles/nblib-util-test.dir/traits.cpp.o" "CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-util-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/math-test.dir/link.d "CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o" "CMakeFiles/math-test.dir/boxmatrix.cpp.o" "CMakeFiles/math-test.dir/complex.cpp.o" "CMakeFiles/math-test.dir/coordinatetransformation.cpp.o" "CMakeFiles/math-test.dir/densityfit.cpp.o" "CMakeFiles/math-test.dir/dofit.cpp.o" "CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o" "CMakeFiles/math-test.dir/functions.cpp.o" "CMakeFiles/math-test.dir/gausstransform.cpp.o" "CMakeFiles/math-test.dir/densityfittingforce.cpp.o" "CMakeFiles/math-test.dir/invertmatrix.cpp.o" "CMakeFiles/math-test.dir/matrix.cpp.o" "CMakeFiles/math-test.dir/multidimarray.cpp.o" "CMakeFiles/math-test.dir/neldermead.cpp.o" "CMakeFiles/math-test.dir/optimization.cpp.o" "CMakeFiles/math-test.dir/paddedvector.cpp.o" "CMakeFiles/math-test.dir/vectypes.cpp.o" "CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/math-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 88%] Built target nblib-util-test cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/clustsize.cpp +[ 91%] Built target math-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/cmdlinerunner.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-simulator-comparison-test.dir/link.d "CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 88%] Built target mdrun-simulator-comparison-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integrator-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-simulator-comparison-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-rotation-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/convert_trj.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrunutility-test.dir/link.d "CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o" "CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o" "CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 89%] Built target mdrunutility-test cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include 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../../../bin/nblib-integrator-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +[ 91%] Built target nblib-integrator-test cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem 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target mdrun-rotation-test cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem 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-Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/gyrate.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integrator-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" 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-Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-vsites-test.dir/link.d "CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 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'/build/reproducible-path/gromacs-2025.3/build/basic' -[ 89%] Built target mdrun-vsites-test +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrunutility-test.dir/link.d "CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o" "CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o" "CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +[ 92%] Built target mdrunutility-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/hbond.cpp +[ 92%] Built target mdrun-simulator-comparison-test cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/pairdist.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/rdf.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-integrator-test.dir/link.d "CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o" "CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integrator-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrunutility-mpi-test.dir/link.d "CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o" "CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 89%] Built target nblib-integrator-test +[ 92%] Built target mdrunutility-mpi-test cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser 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mdrunutility-mpi-test cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/select.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/scattering.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/onlinehelp-test.dir/link.d "CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o" "CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/onlinehelp-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/surfacearea.cpp +[ 93%] Built target onlinehelp-test cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/topologyinformation.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trajectory.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/onlinehelp-test.dir/link.d "CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o" "CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/onlinehelp-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-vsites-test.dir/link.d "CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 91%] Built target onlinehelp-test +[ 93%] Built target mdrun-vsites-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trajectory.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/unionfind.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/utility-test.dir/link.d "CMakeFiles/utility-test.dir/alignedallocator.cpp.o" "CMakeFiles/utility-test.dir/arrayref.cpp.o" "CMakeFiles/utility-test.dir/booltype.cpp.o" "CMakeFiles/utility-test.dir/bitmask32.cpp.o" "CMakeFiles/utility-test.dir/bitmask64.cpp.o" "CMakeFiles/utility-test.dir/bitmask128.cpp.o" "CMakeFiles/utility-test.dir/cstringutil.cpp.o" "CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o" "CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o" "CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o" "CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o" "CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o" "CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o" "CMakeFiles/utility-test.dir/listoflists.cpp.o" "CMakeFiles/utility-test.dir/logger.cpp.o" "CMakeFiles/utility-test.dir/message_string_collector.cpp.o" "CMakeFiles/utility-test.dir/path.cpp.o" "CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o" "CMakeFiles/utility-test.dir/range.cpp.o" "CMakeFiles/utility-test.dir/scope_guard.cpp.o" "CMakeFiles/utility-test.dir/strconvert.cpp.o" "CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o" "CMakeFiles/utility-test.dir/stringutil.cpp.o" "CMakeFiles/utility-test.dir/template_mp.cpp.o" "CMakeFiles/utility-test.dir/textreader.cpp.o" "CMakeFiles/utility-test.dir/textwriter.cpp.o" "CMakeFiles/utility-test.dir/typetraits.cpp.o" "CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/plumed/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/plumed_md-test.dir/link.txt --verbose=1 -[ 92%] Built target utility-test -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/plumed_md-test.dir/link.d "CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o" "CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o" "CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/plumed_md-test ../../../../../lib/libtestutils.a ../../../../../lib/libmdrun_test_infrastructure.a -ldl ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 92%] Built target plumed_md-test +[ 93%] Built target plumed_md-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-fep-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 93%] Built target mdrun-multisim-replex-equivalence-test -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-fep-test.dir/link.txt --verbose=1 +[ 94%] Built target mdrun-multisim-replex-equivalence-test /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-fep-test.dir/link.d "CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o" "CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o" "CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-fep-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 94%] Built target mdrun-fep-test -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/math/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/math-test.dir/link.txt --verbose=1 +[ 96%] Built target mdrun-fep-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/commandline/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/commandline-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/selection/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/selection-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/math-test.dir/link.d "CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o" "CMakeFiles/math-test.dir/boxmatrix.cpp.o" "CMakeFiles/math-test.dir/complex.cpp.o" "CMakeFiles/math-test.dir/coordinatetransformation.cpp.o" "CMakeFiles/math-test.dir/densityfit.cpp.o" "CMakeFiles/math-test.dir/dofit.cpp.o" "CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o" "CMakeFiles/math-test.dir/functions.cpp.o" "CMakeFiles/math-test.dir/gausstransform.cpp.o" "CMakeFiles/math-test.dir/densityfittingforce.cpp.o" "CMakeFiles/math-test.dir/invertmatrix.cpp.o" "CMakeFiles/math-test.dir/matrix.cpp.o" "CMakeFiles/math-test.dir/multidimarray.cpp.o" "CMakeFiles/math-test.dir/neldermead.cpp.o" "CMakeFiles/math-test.dir/optimization.cpp.o" "CMakeFiles/math-test.dir/paddedvector.cpp.o" "CMakeFiles/math-test.dir/vectypes.cpp.o" "CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/math-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-pull-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/commandline-test.dir/link.d "CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o" "CMakeFiles/commandline-test.dir/filenm.cpp.o" "CMakeFiles/commandline-test.dir/pargs.cpp.o" "CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/commandline-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 96%] Built target math-test +[ 97%] Built target commandline-test /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/selection-test.dir/link.d "CMakeFiles/selection-test.dir/indexutil.cpp.o" "CMakeFiles/selection-test.dir/nbsearch.cpp.o" "CMakeFiles/selection-test.dir/poscalc.cpp.o" "CMakeFiles/selection-test.dir/selectioncollection.cpp.o" "CMakeFiles/selection-test.dir/selectionoption.cpp.o" "CMakeFiles/selection-test.dir/toputils.cpp.o" "CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/selection-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 96%] Built target selection-test -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-pull-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/commandline/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/commandline-test.dir/link.txt --verbose=1 +[ 97%] Built target selection-test /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-pull-test.dir/link.d "CMakeFiles/mdrun-pull-test.dir/pull.cpp.o" "CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-pull-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 96%] Built target mdrun-pull-test -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/commandline-test.dir/link.d "CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o" "CMakeFiles/commandline-test.dir/filenm.cpp.o" "CMakeFiles/commandline-test.dir/pargs.cpp.o" "CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/commandline-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 97%] Built target commandline-test +[ 97%] Built target mdrun-pull-test cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/analysisdata-test.dir/link.d "CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o" "CMakeFiles/analysisdata-test.dir/arraydata.cpp.o" "CMakeFiles/analysisdata-test.dir/average.cpp.o" "CMakeFiles/analysisdata-test.dir/histogram.cpp.o" "CMakeFiles/analysisdata-test.dir/lifetime.cpp.o" "CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/analysisdata-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' @@ -6830,14 +6866,14 @@ make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib-tests.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' [ 97%] Built target nblib-tests -cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-listed-forces-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-listed-forces-test.dir/link.d "CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-listed-forces-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 98%] Built target nblib-listed-forces-test cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/trajectoryanalysis-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/trajectoryanalysis-test.dir/link.d "CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/trajectoryanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[100%] Built target trajectoryanalysis-test +[ 98%] Built target trajectoryanalysis-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-listed-forces-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-listed-forces-test.dir/link.d "CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-listed-forces-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +[100%] Built target nblib-listed-forces-test /usr/bin/make -f CMakeFiles/tests.dir/build.make CMakeFiles/tests.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/CMakeFiles/tests.dir/DependInfo.cmake "--color=" @@ -6904,7 +6940,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to 2010095357 +1: Setting the LD random seed to -270542125 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -6929,10 +6965,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 5.310 2.655 200.0 +1: Time: 6.352 3.176 200.0 1: (ns/day) (hour/ns) -1: Performance: 0.191 125.879 -1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (3324 ms) +1: Performance: 0.159 150.560 +1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (3792 ms) 1: [ RUN ] GmxApiTest.RunnerBasicMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -6965,7 +7001,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -541631617 +1: Setting the LD random seed to 2092583931 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -6990,10 +7026,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 5.213 2.607 200.0 +1: Time: 5.662 2.831 200.0 1: (ns/day) (hour/ns) -1: Performance: 0.194 123.571 -1: [ OK ] GmxApiTest.RunnerBasicMD (3080 ms) +1: Performance: 0.179 134.209 +1: [ OK ] GmxApiTest.RunnerBasicMD (3248 ms) 1: [ RUN ] GmxApiTest.RunnerReinitialize 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -7030,7 +7066,7 @@ 1: 1: Received the remote INT/TERM signal, stopping within 200 steps 1: -1: Setting the LD random seed to -302252182 +1: Setting the LD random seed to -1386218538 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7055,9 +7091,9 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 3.464 1.732 200.0 +1: Time: 3.735 1.868 200.0 1: (ns/day) (hour/ns) -1: Performance: 2.046 11.732 +1: Performance: 1.897 12.648 1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 @@ -7076,10 +7112,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 3.200 1.600 200.0 +1: Time: 3.680 1.840 200.0 1: (ns/day) (hour/ns) -1: Performance: 2.214 10.838 -1: [ OK ] GmxApiTest.RunnerReinitialize (3802 ms) +1: Performance: 1.926 12.462 +1: [ OK ] GmxApiTest.RunnerReinitialize (4332 ms) 1: [ RUN ] GmxApiTest.RunnerChainedMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -7112,7 +7148,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -8389378 +1: Setting the LD random seed to -84197377 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7137,9 +7173,9 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 5.338 2.669 200.0 +1: Time: 2.913 1.457 200.0 1: (ns/day) (hour/ns) -1: Performance: 0.190 126.534 +1: Performance: 0.348 69.063 1: trr version: GMX_trn_file (single precision) 1: 1: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -7179,11 +7215,11 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 3.810 1.905 200.0 +1: Time: 2.855 1.428 200.0 1: (ns/day) (hour/ns) -1: Performance: 0.266 90.317 +1: Performance: 0.355 67.685 1: -1: [ OK ] GmxApiTest.RunnerChainedMD (4882 ms) +1: [ OK ] GmxApiTest.RunnerChainedMD (3283 ms) 1: [ RUN ] GmxApiTest.Status 1: [ OK ] GmxApiTest.Status (0 ms) 1: [ RUN ] GmxApiTest.ApiRunnerStopSignalClient @@ -7218,7 +7254,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 4 steps, 0.0 ps. -1: Setting the LD random seed to -336629833 +1: Setting the LD random seed to -1832910881 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7243,9 +7279,9 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 5.025 2.513 200.0 +1: Time: 3.970 1.985 200.0 1: (ns/day) (hour/ns) -1: Performance: 0.336 71.471 +1: Performance: 0.425 56.468 1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 1: Overriding nsteps with value passed on the command line: 4 steps, 0.00781 ps @@ -7264,10 +7300,10 @@ 1: 4 steps, 0.0 ps. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 4.378 2.189 200.0 +1: Time: 6.027 3.014 200.0 1: (ns/day) (hour/ns) -1: Performance: 0.154 155.679 -1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (5370 ms) +1: Performance: 0.112 214.299 +1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (5944 ms) 1: [ RUN ] GmxApiTest.SystemConstruction 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -7286,7 +7322,7 @@ 1: 1: 1: There were 2 NOTEs -1: Setting the LD random seed to 2013133822 +1: Setting the LD random seed to 1054590925 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7307,17 +7343,17 @@ 1: Note that mdrun will redetermine rlist based on the actual pair-list setup 1: 1: This run will generate roughly 0 Mb of data -1: [ OK ] GmxApiTest.SystemConstruction (339 ms) +1: [ OK ] GmxApiTest.SystemConstruction (419 ms) 1: [ RUN ] GmxApiTest.SaneVersionComparisons 1: [ OK ] GmxApiTest.SaneVersionComparisons (0 ms) 1: [ RUN ] GmxApiTest.VersionNamed0_1_Features 1: [ OK ] GmxApiTest.VersionNamed0_1_Features (0 ms) -1: [----------] 9 tests from GmxApiTest (20800 ms total) +1: [----------] 9 tests from GmxApiTest (21021 ms total) 1: 1: [----------] Global test environment tear-down -1: [==========] 9 tests from 1 test suite ran. (20829 ms total) +1: [==========] 9 tests from 1 test suite ran. (21110 ms total) 1: [ PASSED ] 9 tests. - 1/92 Test #1: GmxapiExternalInterfaceTests .............. Passed 20.84 sec + 1/92 Test #1: GmxapiExternalInterfaceTests .............. Passed 21.13 sec test 2 Start 2: GmxapiInternalInterfaceTests @@ -7345,7 +7381,7 @@ 2: 2: 2: There were 2 NOTEs -2: Setting the LD random seed to -37761033 +2: Setting the LD random seed to -125960833 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: @@ -7366,7 +7402,7 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: [ OK ] GmxApiTest.BuildApiWorkflowImpl (204 ms) +2: [ OK ] GmxApiTest.BuildApiWorkflowImpl (422 ms) 2: [ RUN ] GmxApiTest.CreateApiWorkflow 2: Generating 1-4 interactions: fudge = 0.5 2: @@ -7385,7 +7421,7 @@ 2: 2: 2: There were 2 NOTEs -2: Setting the LD random seed to -7930114 +2: Setting the LD random seed to -19006999 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: @@ -7406,13 +7442,13 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: [ OK ] GmxApiTest.CreateApiWorkflow (192 ms) -2: [----------] 2 tests from GmxApiTest (397 ms total) +2: [ OK ] GmxApiTest.CreateApiWorkflow (737 ms) +2: [----------] 2 tests from GmxApiTest (1160 ms total) 2: 2: [----------] Global test environment tear-down -2: [==========] 2 tests from 1 test suite ran. (423 ms total) +2: [==========] 2 tests from 1 test suite ran. (1222 ms total) 2: [ PASSED ] 2 tests. - 2/92 Test #2: GmxapiInternalInterfaceTests .............. Passed 0.44 sec + 2/92 Test #2: GmxapiInternalInterfaceTests .............. Passed 1.24 sec test 3 Start 3: NbLibListedForcesTests @@ -7576,9 +7612,9 @@ 3: [----------] 1 test from ListedTransformations (0 ms total) 3: 3: [----------] Global test environment tear-down -3: [==========] 44 tests from 22 test suites ran. (18 ms total) +3: [==========] 44 tests from 22 test suites ran. (16 ms total) 3: [ PASSED ] 44 tests. - 3/92 Test #3: NbLibListedForcesTests .................... Passed 0.13 sec + 3/92 Test #3: NbLibListedForcesTests .................... Passed 0.03 sec test 4 Start 4: NbLibSamplesTestArgon @@ -7788,7 +7824,7 @@ 7: [----------] Global test environment tear-down 7: [==========] 57 tests from 3 test suites ran. (2 ms total) 7: [ PASSED ] 57 tests. - 7/92 Test #7: NbLibSetupTests ........................... Passed 0.04 sec + 7/92 Test #7: NbLibSetupTests ........................... Passed 0.17 sec test 8 Start 8: NbLibTprTests @@ -7833,7 +7869,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.SimDBTprIsCreated (167 ms) +8: [ OK ] TprReaderTest.SimDBTprIsCreated (370 ms) 8: [ RUN ] TprReaderTest.Spc2Reads 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests/Testing/Temporary/TprReaderTest_Spc2Reads_input.mdp]: @@ -7879,7 +7915,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.Spc2Reads (7 ms) +8: [ OK ] TprReaderTest.Spc2Reads (5 ms) 8: [ RUN ] TprReaderTest.ArgonImportedDataIsCorrect 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests/Testing/Temporary/TprReaderTest_ArgonImportedDataIsCorrect_input.mdp]: @@ -7915,7 +7951,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (119 ms) +8: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (5 ms) 8: [ RUN ] TprReaderTest.FCfromTprDataWorks 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests/Testing/Temporary/TprReaderTest_FCfromTprDataWorks_input.mdp]: @@ -7951,13 +7987,13 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.FCfromTprDataWorks (6 ms) -8: [----------] 4 tests from TprReaderTest (301 ms total) +8: [ OK ] TprReaderTest.FCfromTprDataWorks (5 ms) +8: [----------] 4 tests from TprReaderTest (387 ms total) 8: 8: [----------] Global test environment tear-down -8: [==========] 4 tests from 1 test suite ran. (329 ms total) +8: [==========] 4 tests from 1 test suite ran. (418 ms total) 8: [ PASSED ] 4 tests. - 8/92 Test #8: NbLibTprTests ............................. Passed 0.34 sec + 8/92 Test #8: NbLibTprTests ............................. Passed 0.46 sec test 9 Start 9: NbLibIntegrationTests @@ -8029,7 +8065,7 @@ 10: [----------] Global test environment tear-down 10: [==========] 1 test from 1 test suite ran. (0 ms total) 10: [ PASSED ] 1 test. -10/92 Test #10: NbLibIntegratorTests ...................... Passed 0.13 sec +10/92 Test #10: NbLibIntegratorTests ...................... Passed 0.01 sec test 11 Start 11: TestUtilsUnitTests @@ -8159,16 +8195,16 @@ 11: [ RUN ] ReferenceDataTest.HandlesReadingValues 11: [ OK ] ReferenceDataTest.HandlesReadingValues (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithoutChanges -11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithoutChanges (101 ms) +11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithoutChanges (102 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithValueChanges -11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithValueChanges (157 ms) +11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithValueChanges (227 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithTypeChanges -11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithTypeChanges (69 ms) +11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithTypeChanges (26 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges -11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges (295 ms) +11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges (75 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries -11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries (124 ms) -11: [----------] 37 tests from ReferenceDataTest (754 ms total) +11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries (146 ms) +11: [----------] 37 tests from ReferenceDataTest (586 ms total) 11: 11: [----------] 7 tests from FloatingPointDifferenceTest 11: [ RUN ] FloatingPointDifferenceTest.HandlesEqualValues @@ -8210,9 +8246,9 @@ 11: [----------] 4 tests from XvgTests (1 ms total) 11: 11: [----------] Global test environment tear-down -11: [==========] 75 tests from 7 test suites ran. (758 ms total) +11: [==========] 75 tests from 7 test suites ran. (591 ms total) 11: [ PASSED ] 75 tests. -11/92 Test #11: TestUtilsUnitTests ........................ Passed 0.77 sec +11/92 Test #11: TestUtilsUnitTests ........................ Passed 0.60 sec test 12 Start 12: TestUtilsMpiUnitTests @@ -8906,7 +8942,7 @@ 13: [ RUN ] TreeValueTransformTest.SimpleTransforms 13: [ OK ] TreeValueTransformTest.SimpleTransforms (0 ms) 13: [ RUN ] TreeValueTransformTest.SimpleTransformsCaseAndDashInsensitive -13: [ OK ] TreeValueTransformTest.SimpleTransformsCaseAndDashInsensitive (136 ms) +13: [ OK ] TreeValueTransformTest.SimpleTransformsCaseAndDashInsensitive (0 ms) 13: [ RUN ] TreeValueTransformTest.SimpleTransformsToObject 13: [ OK ] TreeValueTransformTest.SimpleTransformsToObject (0 ms) 13: [ RUN ] TreeValueTransformTest.ObjectFromString @@ -8917,7 +8953,7 @@ 13: [ OK ] TreeValueTransformTest.ScopedTransformRules (0 ms) 13: [ RUN ] TreeValueTransformTest.CanAssignUserMultiValue 13: [ OK ] TreeValueTransformTest.CanAssignUserMultiValue (0 ms) -13: [----------] 7 tests from TreeValueTransformTest (137 ms total) +13: [----------] 7 tests from TreeValueTransformTest (0 ms total) 13: 13: [----------] 1 test from TreeValueTransformErrorTest 13: [ RUN ] TreeValueTransformErrorTest.ConversionError @@ -8951,7 +8987,7 @@ 13: [ RUN ] LoggerTest.LogsToStream 13: [ OK ] LoggerTest.LogsToStream (0 ms) 13: [ RUN ] LoggerTest.LogsToFile -13: [ OK ] LoggerTest.LogsToFile (179 ms) +13: [ OK ] LoggerTest.LogsToFile (0 ms) 13: [ RUN ] LoggerTest.LevelFilteringWorks 13: [ OK ] LoggerTest.LevelFilteringWorks (0 ms) 13: [ RUN ] LoggerTest.LogsToMultipleStreams @@ -8960,7 +8996,7 @@ 13: [ OK ] LoggerTest.LogsToMultipleFiles (0 ms) 13: [ RUN ] LoggerTest.LogsToStreamAndFile 13: [ OK ] LoggerTest.LogsToStreamAndFile (0 ms) -13: [----------] 7 tests from LoggerTest (180 ms total) +13: [----------] 7 tests from LoggerTest (1 ms total) 13: 13: [----------] 7 tests from MessageStringCollectorTest 13: [ RUN ] MessageStringCollectorTest.CanAddAndClearMessagesNoContext @@ -9274,12 +9310,12 @@ 13: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest (0 ms total) 13: 13: [----------] Global test environment tear-down -13: [==========] 420 tests from 65 test suites ran. (323 ms total) +13: [==========] 420 tests from 65 test suites ran. (7 ms total) 13: [ PASSED ] 420 tests. 13: 13: YOU HAVE 1 DISABLED TEST 13: -13/92 Test #13: UtilityUnitTests .......................... Passed 0.34 sec +13/92 Test #13: UtilityUnitTests .......................... Passed 0.04 sec test 14 Start 14: UtilityMpiUnitTests @@ -9290,15 +9326,15 @@ 14: [----------] Global test environment set-up. 14: [----------] 2 tests from PhysicalNodeCommunicatorTest 14: [ RUN ] PhysicalNodeCommunicatorTest.CanConstruct -14: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (0 ms) +14: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (2 ms) 14: [ RUN ] PhysicalNodeCommunicatorTest.CanCallBarrier 14: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (0 ms) -14: [----------] 2 tests from PhysicalNodeCommunicatorTest (0 ms total) +14: [----------] 2 tests from PhysicalNodeCommunicatorTest (2 ms total) 14: 14: [----------] Global test environment tear-down -14: [==========] 2 tests from 1 test suite ran. (0 ms total) +14: [==========] 2 tests from 1 test suite ran. (2 ms total) 14: [ PASSED ] 2 tests. -14/92 Test #14: UtilityMpiUnitTests ....................... Passed 0.01 sec +14/92 Test #14: UtilityMpiUnitTests ....................... Passed 0.02 sec test 15 Start 15: GmxlibTests @@ -9309,7 +9345,7 @@ 15: [----------] Global test environment set-up. 15: [----------] 72 tests from NBInteraction/NonbondedFepTest 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/0 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/0 (235 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/0 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/1 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/1 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/2 @@ -9452,7 +9488,7 @@ 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/70 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/71 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/71 (0 ms) -15: [----------] 72 tests from NBInteraction/NonbondedFepTest (244 ms total) +15: [----------] 72 tests from NBInteraction/NonbondedFepTest (7 ms total) 15: 15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/0 @@ -9470,9 +9506,9 @@ 15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (0 ms total) 15: 15: [----------] Global test environment tear-down -15: [==========] 78 tests from 2 test suites ran. (245 ms total) +15: [==========] 78 tests from 2 test suites ran. (8 ms total) 15: [ PASSED ] 78 tests. -15/92 Test #15: GmxlibTests ............................... Passed 0.32 sec +15/92 Test #15: GmxlibTests ............................... Passed 0.21 sec test 16 Start 16: MdlibUnitTest @@ -9509,7 +9545,7 @@ 16: 16: [----------] 6 tests from CalcvirTest 16: [ RUN ] CalcvirTest.CanCalculateVirialAllAtomsInBox -16: [ OK ] CalcvirTest.CanCalculateVirialAllAtomsInBox (308 ms) +16: [ OK ] CalcvirTest.CanCalculateVirialAllAtomsInBox (0 ms) 16: [ RUN ] CalcvirTest.CanCalculateVirialAllAtomsInBoxScrew 16: [ OK ] CalcvirTest.CanCalculateVirialAllAtomsInBoxScrew (0 ms) 16: [ RUN ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewX @@ -9520,14 +9556,14 @@ 16: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewZ (0 ms) 16: [ RUN ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewXYZ 16: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewXYZ (0 ms) -16: [----------] 6 tests from CalcvirTest (308 ms total) +16: [----------] 6 tests from CalcvirTest (0 ms total) 16: 16: [----------] 2 tests from PrEbinTest 16: [ RUN ] PrEbinTest.HandlesAverages -16: [ OK ] PrEbinTest.HandlesAverages (47 ms) +16: [ OK ] PrEbinTest.HandlesAverages (11 ms) 16: [ RUN ] PrEbinTest.HandlesEmptyAverages 16: [ OK ] PrEbinTest.HandlesEmptyAverages (0 ms) -16: [----------] 2 tests from PrEbinTest (47 ms total) +16: [----------] 2 tests from PrEbinTest (11 ms total) 16: 16: [----------] 3 tests from EnergyDriftTracker 16: [ RUN ] EnergyDriftTracker.emptyWorks @@ -9638,9 +9674,9 @@ 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (5 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (6 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (4 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (5 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/0 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/0 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/1 @@ -9669,29 +9705,29 @@ 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/12 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/13 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/13 (0 ms) -16: [----------] 28 tests from WithParameters/ConstraintsTest (14 ms total) +16: [----------] 28 tests from WithParameters/ConstraintsTest (16 ms total) 16: 16: [----------] 11 tests from WithParameters/EnergyOutputTest 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/0 16: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_0.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (1 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (72 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/1 16: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_1.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (0 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/2 16: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_2.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (0 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/3 -16: [ OK ] WithParameters/EnergyOutputTest.CheckOutput/3 (0 ms) +16: [ OK ] WithParameters/EnergyOutputTest.CheckOutput/3 (53 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/4 16: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_4.edr as single precision energy file -16: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (3 ms) +16: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (4 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/5 16: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_5.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (0 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/6 16: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_6.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (292 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/7 16: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_7.edr as single precision energy file 16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (1 ms) @@ -9700,11 +9736,11 @@ 16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/9 16: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_9.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (0 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/10 16: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_10.edr as single precision energy file 16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (1 ms) -16: [----------] 11 tests from WithParameters/EnergyOutputTest (306 ms total) +16: [----------] 11 tests from WithParameters/EnergyOutputTest (142 ms total) 16: 16: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/0 @@ -9872,7 +9908,7 @@ 16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/15 (0 ms) 16: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/16 16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/16 (0 ms) -16: [----------] 17 tests from WithParameters/LangevinTest (1 ms total) +16: [----------] 17 tests from WithParameters/LangevinTest (3 ms total) 16: 16: [----------] 16 tests from WithParameters/LeapFrogTest 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/0 @@ -9886,9 +9922,9 @@ 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/4 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/4 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/5 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (0 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (1 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/6 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (2 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (3 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/7 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/7 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/8 @@ -9896,7 +9932,7 @@ 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/9 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/9 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/10 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (0 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (1 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/11 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/12 @@ -9904,10 +9940,10 @@ 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/13 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/14 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (0 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (1 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/15 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (0 ms) -16: [----------] 16 tests from WithParameters/LeapFrogTest (11 ms total) +16: [----------] 16 tests from WithParameters/LeapFrogTest (13 ms total) 16: 16: [----------] 140 tests from Cubic/ParrRahmTest 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 @@ -9915,11 +9951,11 @@ 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1e_07 (173 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_0 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1e_07 (93 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_100 @@ -10190,7 +10226,7 @@ 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Cubic/ParrRahmTest (276 ms total) +16: [----------] 140 tests from Cubic/ParrRahmTest (12 ms total) 16: 16: [----------] 140 tests from Rectilinear/ParrRahmTest 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 @@ -10473,7 +10509,7 @@ 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Rectilinear/ParrRahmTest (10 ms total) +16: [----------] 140 tests from Rectilinear/ParrRahmTest (12 ms total) 16: 16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__100 @@ -10756,7 +10792,7 @@ 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (11 ms total) +16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (12 ms total) 16: 16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 @@ -11008,7 +11044,7 @@ 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_1 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_1 (172 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_2_5_boxv__100 @@ -11039,17 +11075,17 @@ 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (8 ms total) +16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (184 ms total) 16: 16: [----------] 140 tests from TruncOct/ParrRahmTest 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 (174 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1e_07 (10 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_0 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_0 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_0 (4 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1 @@ -11211,9 +11247,9 @@ 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__100 (144 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1 (84 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_0 @@ -11322,7 +11358,7 @@ 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from TruncOct/ParrRahmTest (238 ms total) +16: [----------] 140 tests from TruncOct/ParrRahmTest (201 ms total) 16: 16: [----------] 140 tests from Other/ParrRahmTest 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 @@ -11605,7 +11641,7 @@ 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Other/ParrRahmTest (12 ms total) +16: [----------] 140 tests from Other/ParrRahmTest (14 ms total) 16: 16: [----------] 13 tests from WithParameters/SettleTest 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/0 @@ -11625,21 +11661,21 @@ 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/7 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/7 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/8 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/8 (0 ms) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/8 (1 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/9 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/9 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/10 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/10 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/11 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (0 ms) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (1 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/12 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (0 ms) -16: [----------] 13 tests from WithParameters/SettleTest (5 ms total) +16: [----------] 13 tests from WithParameters/SettleTest (7 ms total) 16: 16: [----------] Global test environment tear-down -16: [==========] 1032 tests from 27 test suites ran. (1255 ms total) +16: [==========] 1032 tests from 27 test suites ran. (635 ms total) 16: [ PASSED ] 1032 tests. -16/92 Test #16: MdlibUnitTest ............................. Passed 1.34 sec +16/92 Test #16: MdlibUnitTest ............................. Passed 0.93 sec test 17 Start 17: AwhTest @@ -11669,7 +11705,7 @@ 17: 17: [----------] 2 tests from BiasSharingTest 17: [ RUN ] BiasSharingTest.SharingWorks -17: [ OK ] BiasSharingTest.SharingWorks (0 ms) +17: [ OK ] BiasSharingTest.SharingWorks (1 ms) 17: [ RUN ] BiasSharingTest.SharingScalingByMetricWorks 17: [ OK ] BiasSharingTest.SharingScalingByMetricWorks (2 ms) 17: [----------] 2 tests from BiasSharingTest (3 ms total) @@ -11698,7 +11734,7 @@ 17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/6 (0 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 (0 ms) -17: [----------] 8 tests from WithParameters/BiasTest (3 ms total) +17: [----------] 8 tests from WithParameters/BiasTest (4 ms total) 17: 17: [----------] 2 tests from WithParameters/BiasStateTest 17: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/0 @@ -11716,12 +11752,12 @@ 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (4 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (3 ms) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (4 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (3 ms) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (4 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (3 ms) -17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (16 ms total) +17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (17 ms total) 17: 17: [----------] 3 tests from WithParameters/FrictionMetricTest 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/0 @@ -11729,11 +11765,11 @@ 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/1 17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/1 (0 ms) 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/2 -17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (11 ms) -17: [----------] 3 tests from WithParameters/FrictionMetricTest (13 ms total) +17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (12 ms) +17: [----------] 3 tests from WithParameters/FrictionMetricTest (14 ms total) 17: 17: [----------] Global test environment tear-down -17: [==========] 27 tests from 10 test suites ran. (42 ms total) +17: [==========] 27 tests from 10 test suites ran. (44 ms total) 17: [ PASSED ] 27 tests. 17/92 Test #17: AwhTest ................................... Passed 0.06 sec test 18 @@ -11840,7 +11876,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -19: Setting the LD random seed to -407432198 +19: Setting the LD random seed to -1342464041 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -11853,7 +11889,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (3 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (4 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.mdp]: @@ -11878,7 +11914,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -19: Setting the LD random seed to -612106257 +19: Setting the LD random seed to -16811202 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -11891,7 +11927,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (24 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (70 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.mdp]: @@ -11916,7 +11952,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -19: Setting the LD random seed to -13124098 +19: Setting the LD random seed to -1610646097 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -11954,7 +11990,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -19: Setting the LD random seed to 2135434751 +19: Setting the LD random seed to -1610877025 19: 19: Generated 2145 of the 2145 non-bonded parameter combinations 19: @@ -11976,7 +12012,7 @@ 19: Note that mdrun will redetermine rlist based on the actual pair-list setup 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (258 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (291 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.mdp]: @@ -12012,7 +12048,7 @@ 19: There were 5 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -19: Setting the LD random seed to 1420809969 +19: Setting the LD random seed to 1996185545 19: 19: Generated 2145 of the 2145 non-bonded parameter combinations 19: @@ -12036,7 +12072,7 @@ 19: Note that mdrun will redetermine rlist based on the actual pair-list setup 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (94 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (531 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.RemovingQMVsites 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.mdp]: @@ -12060,7 +12096,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -19: Setting the LD random seed to -5415427 +19: Setting the LD random seed to -144802321 19: 19: Generated 3 of the 6 non-bonded parameter combinations 19: @@ -12074,8 +12110,8 @@ 19: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (103 ms) -19: [----------] 7 tests from QMMMTopologyPreprocessorTest (851 ms total) +19: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (170 ms) +19: [----------] 7 tests from QMMMTopologyPreprocessorTest (1435 ms total) 19: 19: [----------] 9 tests from QMMMOptionsTest 19: [ RUN ] QMMMOptionsTest.DefaultParameters @@ -12109,9 +12145,9 @@ 19: [----------] 1 test from QMMMTest (0 ms total) 19: 19: [----------] Global test environment tear-down -19: [==========] 21 tests from 5 test suites ran. (853 ms total) +19: [==========] 21 tests from 5 test suites ran. (1437 ms total) 19: [ PASSED ] 21 tests. -19/92 Test #19: QMMMAppliedForcesUnitTest ................. Passed 0.86 sec +19/92 Test #19: QMMMAppliedForcesUnitTest ................. Passed 1.45 sec test 20 Start 20: ColvarsAppliedForcesUnitTest @@ -12127,7 +12163,7 @@ 20: 20: [----------] 6 tests from ColvarsOptionsTest 20: [ RUN ] ColvarsOptionsTest.OutputNoDefaultValuesWhenInactive -20: [ OK ] ColvarsOptionsTest.OutputNoDefaultValuesWhenInactive (0 ms) +20: [ OK ] ColvarsOptionsTest.OutputNoDefaultValuesWhenInactive (40 ms) 20: [ RUN ] ColvarsOptionsTest.OutputDefaultValuesWhenActive 20: [ OK ] ColvarsOptionsTest.OutputDefaultValuesWhenActive (0 ms) 20: [ RUN ] ColvarsOptionsTest.OutputValuesWhenActive @@ -12158,7 +12194,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -20: Setting the LD random seed to -1700872225 +20: Setting the LD random seed to -1218973857 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12171,10 +12207,10 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (45 ms) +20: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (127 ms) 20: [ RUN ] ColvarsOptionsTest.RetrieveEdrFilename 20: [ OK ] ColvarsOptionsTest.RetrieveEdrFilename (0 ms) -20: [----------] 6 tests from ColvarsOptionsTest (45 ms total) +20: [----------] 6 tests from ColvarsOptionsTest (168 ms total) 20: 20: [----------] 4 tests from ColvarsPreProcessorTest 20: [ RUN ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess @@ -12201,7 +12237,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -20: Setting the LD random seed to 367982047 +20: Setting the LD random seed to 1073697523 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12214,7 +12250,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (221 ms) +20: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (87 ms) 20: [ RUN ] ColvarsPreProcessorTest.CheckValuesFourWaters 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.mdp]: @@ -12239,7 +12275,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -20: Setting the LD random seed to -50680092 +20: Setting the LD random seed to 534206973 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12252,7 +12288,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (172 ms) +20: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (233 ms) 20: [ RUN ] ColvarsPreProcessorTest.CheckNestedInputFiles 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.mdp]: @@ -12277,7 +12313,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -20: Setting the LD random seed to -1653081491 +20: Setting the LD random seed to -35750401 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12290,7 +12326,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (20 ms) +20: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (199 ms) 20: [ RUN ] ColvarsPreProcessorTest.WrongColvarsInput 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.mdp]: @@ -12315,7 +12351,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -20: Setting the LD random seed to -1678051586 +20: Setting the LD random seed to -678699089 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12328,8 +12364,8 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (4 ms) -20: [----------] 4 tests from ColvarsPreProcessorTest (419 ms total) +20: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (79 ms) +20: [----------] 4 tests from ColvarsPreProcessorTest (600 ms total) 20: 20: [----------] 5 tests from ColvarsForceProviderTest 20: [ RUN ] ColvarsForceProviderTest.CanConstructOrNot @@ -12358,7 +12394,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -20: Setting the LD random seed to -12591330 +20: Setting the LD random seed to -386929291 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12371,7 +12407,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.SimpleInputs (22 ms) +20: [ OK ] ColvarsForceProviderTest.SimpleInputs (659 ms) 20: [ RUN ] ColvarsForceProviderTest.WrongColvarsInput 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.mdp]: @@ -12396,7 +12432,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -20: Setting the LD random seed to -8539529 +20: Setting the LD random seed to 1540081643 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12409,7 +12445,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (4 ms) +20: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (275 ms) 20: [ RUN ] ColvarsForceProviderTest.CalculateForces4water 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.mdp]: @@ -12434,7 +12470,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -20: Setting the LD random seed to -1409286325 +20: Setting the LD random seed to -1140850705 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12447,7 +12483,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.CalculateForces4water (15 ms) +20: [ OK ] ColvarsForceProviderTest.CalculateForces4water (318 ms) 20: [ RUN ] ColvarsForceProviderTest.CalculateForcesAlanine 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.mdp]: @@ -12472,7 +12508,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -20: Setting the LD random seed to -369889345 +20: Setting the LD random seed to 2096489901 20: 20: Generated 2211 of the 2211 non-bonded parameter combinations 20: @@ -12494,13 +12530,13 @@ 20: Note that mdrun will redetermine rlist based on the actual pair-list setup 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (55 ms) -20: [----------] 5 tests from ColvarsForceProviderTest (97 ms total) +20: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (355 ms) +20: [----------] 5 tests from ColvarsForceProviderTest (1610 ms total) 20: 20: [----------] Global test environment tear-down -20: [==========] 16 tests from 4 test suites ran. (563 ms total) +20: [==========] 16 tests from 4 test suites ran. (2379 ms total) 20: [ PASSED ] 16 tests. -20/92 Test #20: ColvarsAppliedForcesUnitTest .............. Passed 0.58 sec +20/92 Test #20: ColvarsAppliedForcesUnitTest .............. Passed 2.40 sec test 21 Start 21: PlumedAppliedForcesUnitTests @@ -12650,7 +12686,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_spc_and_methane.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_spc_and_methane.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -21: Setting the LD random seed to -1413752973 +21: Setting the LD random seed to -17059977 21: 21: Generated 10 of the 10 non-bonded parameter combinations 21: @@ -12663,7 +12699,7 @@ 21: There are: 4 Water residues 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to -1342717954 +21: Setting the LD random seed to -1619708421 21: 21: Generated 3 of the 3 non-bonded parameter combinations 21: @@ -12683,7 +12719,7 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to 1335880787 +21: Setting the LD random seed to -294658634 21: 21: Generated 1 of the 1 non-bonded parameter combinations 21: @@ -12703,7 +12739,7 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to 733896299 +21: Setting the LD random seed to -26384358 21: 21: Generated 1 of the 1 non-bonded parameter combinations 21: @@ -12721,7 +12757,7 @@ 21: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to -19401813 +21: Setting the LD random seed to 1570161362 21: 21: Generated 1 of the 1 non-bonded parameter combinations 21: @@ -12733,7 +12769,7 @@ 21: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to 931127195 +21: Setting the LD random seed to -33753099 21: 21: Generated 331705 of the 331705 non-bonded parameter combinations 21: @@ -12758,13 +12794,13 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] PlumedOptionsTest.setTopology (959 ms) -21: [----------] 8 tests from PlumedOptionsTest (960 ms total) +21: [ OK ] PlumedOptionsTest.setTopology (1151 ms) +21: [----------] 8 tests from PlumedOptionsTest (1152 ms total) 21: 21: [----------] Global test environment tear-down -21: [==========] 8 tests from 1 test suite ran. (960 ms total) +21: [==========] 8 tests from 1 test suite ran. (1152 ms total) 21: [ PASSED ] 8 tests. -21/92 Test #21: PlumedAppliedForcesUnitTests .............. Passed 0.98 sec +21/92 Test #21: PlumedAppliedForcesUnitTests .............. Passed 1.17 sec test 22 Start 22: PlumedMDTests @@ -12785,12 +12821,12 @@ 22: [----------] 2 tests from SimplePlumedMD/PlumedRun (0 ms total) 22: 22: [----------] Global test environment tear-down -22: [==========] 2 tests from 1 test suite ran. (34 ms total) +22: [==========] 2 tests from 1 test suite ran. (53 ms total) 22: [ PASSED ] 0 tests. 22: [ SKIPPED ] 2 tests, listed below: 22: [ SKIPPED ] SimplePlumedMD/PlumedRun.PlumedSees/0 22: [ SKIPPED ] SimplePlumedMD/PlumedRun.PlumedDoes/0 -22/92 Test #22: PlumedMDTests ............................. Passed 0.05 sec +22/92 Test #22: PlumedMDTests ............................. Passed 0.07 sec test 23 Start 23: NNPotAppliedForcesUnitTest @@ -12844,7 +12880,7 @@ 23: There were 3 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersFirstInQMRegion_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 23: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersFirstInQMRegion_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -23: Setting the LD random seed to -124267297 +23: Setting the LD random seed to -33827617 23: 23: Generated 10 of the 10 non-bonded parameter combinations 23: @@ -12882,7 +12918,7 @@ 23: There were 3 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 23: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -23: Setting the LD random seed to -1077945417 +23: Setting the LD random seed to -8389146 23: 23: Generated 10 of the 10 non-bonded parameter combinations 23: @@ -12895,7 +12931,7 @@ 23: There are: 4 Water residues 23: 23: This run will generate roughly 0 Mb of data -23: [ OK ] NNPotTopologyPreprocessorTest.FourWatersSecondAndFourthInQMRegion (7 ms) +23: [ OK ] NNPotTopologyPreprocessorTest.FourWatersSecondAndFourthInQMRegion (217 ms) 23: [ RUN ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints 23: 23: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.mdp]: @@ -12920,7 +12956,7 @@ 23: There were 3 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 23: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -23: Setting the LD random seed to -33589605 +23: Setting the LD random seed to -22021393 23: 23: Generated 2145 of the 2145 non-bonded parameter combinations 23: @@ -12942,7 +12978,7 @@ 23: Note that mdrun will redetermine rlist based on the actual pair-list setup 23: 23: This run will generate roughly 0 Mb of data -23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints (11 ms) +23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints (57 ms) 23: [ RUN ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints 23: 23: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.mdp]: @@ -12978,7 +13014,7 @@ 23: There were 5 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 23: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -23: Setting the LD random seed to 1036910559 +23: Setting the LD random seed to -1342482745 23: 23: Generated 2145 of the 2145 non-bonded parameter combinations 23: @@ -13002,8 +13038,8 @@ 23: Note that mdrun will redetermine rlist based on the actual pair-list setup 23: 23: This run will generate roughly 0 Mb of data -23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints (9 ms) -23: [----------] 5 tests from NNPotTopologyPreprocessorTest (33 ms total) +23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints (176 ms) +23: [----------] 5 tests from NNPotTopologyPreprocessorTest (455 ms total) 23: 23: [----------] 1 test from NNPotForceProviderTest 23: [ RUN ] NNPotForceProviderTest.CanConstruct @@ -13011,9 +13047,9 @@ 23: [----------] 1 test from NNPotForceProviderTest (0 ms total) 23: 23: [----------] Global test environment tear-down -23: [==========] 12 tests from 4 test suites ran. (34 ms total) +23: [==========] 12 tests from 4 test suites ran. (456 ms total) 23: [ PASSED ] 12 tests. -23/92 Test #23: NNPotAppliedForcesUnitTest ................ Passed 0.09 sec +23/92 Test #23: NNPotAppliedForcesUnitTest ................ Passed 0.50 sec test 24 Start 24: AppliedForcesUnitTest @@ -13065,7 +13101,7 @@ 25: [ RUN ] Bond/ListedForcesTest.Ifunc/9 25: [ OK ] Bond/ListedForcesTest.Ifunc/9 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/10 -25: [ OK ] Bond/ListedForcesTest.Ifunc/10 (2 ms) +25: [ OK ] Bond/ListedForcesTest.Ifunc/10 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/11 25: [ OK ] Bond/ListedForcesTest.Ifunc/11 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/12 @@ -13092,11 +13128,11 @@ 25: [ OK ] Bond/ListedForcesTest.Ifunc/22 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/23 25: [ OK ] Bond/ListedForcesTest.Ifunc/23 (0 ms) -25: [----------] 24 tests from Bond/ListedForcesTest (6 ms total) +25: [----------] 24 tests from Bond/ListedForcesTest (5 ms total) 25: 25: [----------] 33 tests from Angle/ListedForcesTest 25: [ RUN ] Angle/ListedForcesTest.Ifunc/0 -25: [ OK ] Angle/ListedForcesTest.Ifunc/0 (2 ms) +25: [ OK ] Angle/ListedForcesTest.Ifunc/0 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/1 25: [ OK ] Angle/ListedForcesTest.Ifunc/1 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/2 @@ -13161,7 +13197,7 @@ 25: [ OK ] Angle/ListedForcesTest.Ifunc/31 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/32 25: [ OK ] Angle/ListedForcesTest.Ifunc/32 (0 ms) -25: [----------] 33 tests from Angle/ListedForcesTest (9 ms total) +25: [----------] 33 tests from Angle/ListedForcesTest (6 ms total) 25: 25: [----------] 18 tests from Dihedral/ListedForcesTest 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/0 @@ -13227,7 +13263,7 @@ 25: [ OK ] Polarize/ListedForcesTest.Ifunc/10 (0 ms) 25: [ RUN ] Polarize/ListedForcesTest.Ifunc/11 25: [ OK ] Polarize/ListedForcesTest.Ifunc/11 (0 ms) -25: [----------] 12 tests from Polarize/ListedForcesTest (2 ms total) +25: [----------] 12 tests from Polarize/ListedForcesTest (1 ms total) 25: 25: [----------] 18 tests from Restraints/ListedForcesTest 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/0 @@ -13237,7 +13273,7 @@ 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/2 25: [ OK ] Restraints/ListedForcesTest.Ifunc/2 (0 ms) 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/3 -25: [ OK ] Restraints/ListedForcesTest.Ifunc/3 (1 ms) +25: [ OK ] Restraints/ListedForcesTest.Ifunc/3 (0 ms) 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/4 25: [ OK ] Restraints/ListedForcesTest.Ifunc/4 (0 ms) 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/5 @@ -13304,14 +13340,14 @@ 25: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/7 25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/7 (0 ms) 25: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/8 -25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/8 (1 ms) +25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/8 (0 ms) 25: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/9 -25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/9 (9 ms) +25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/9 (0 ms) 25: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/10 25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/10 (0 ms) 25: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/11 25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/11 (0 ms) -25: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (13 ms total) +25: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (2 ms total) 25: 25: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest 25: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/0 @@ -13335,9 +13371,9 @@ 25: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (1 ms total) 25: 25: [----------] Global test environment tear-down -25: [==========] 132 tests from 9 test suites ran. (43 ms total) +25: [==========] 132 tests from 9 test suites ran. (26 ms total) 25: [ PASSED ] 132 tests. -25/92 Test #25: ListedForcesTest .......................... Passed 0.06 sec +25/92 Test #25: ListedForcesTest .......................... Passed 0.04 sec test 26 Start 26: NbnxmTests @@ -13427,7 +13463,7 @@ 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone @@ -13439,7 +13475,7 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch @@ -13629,15 +13665,15 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (176 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwPotSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwPotSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (18 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom @@ -13683,11 +13719,11 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (4 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom @@ -13907,7 +13943,7 @@ 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone @@ -13985,7 +14021,7 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB (76 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB @@ -14045,13 +14081,13 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (29 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom @@ -14081,11 +14117,11 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombGeom @@ -14133,9 +14169,9 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone @@ -14143,9 +14179,9 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch @@ -14518,10 +14554,10 @@ 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (0 ms) -26: [----------] 360 tests from Combinations/NbnxmKernelTest (589 ms total) +26: [----------] 360 tests from Combinations/NbnxmKernelTest (488 ms total) 26: 26: [----------] Global test environment tear-down -26: [==========] 383 tests from 4 test suites ran. (589 ms total) +26: [==========] 383 tests from 4 test suites ran. (488 ms total) 26: [ PASSED ] 185 tests. 26: [ SKIPPED ] 198 tests, listed below: 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom @@ -14722,7 +14758,7 @@ 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom -26/92 Test #26: NbnxmTests ................................ Passed 0.61 sec +26/92 Test #26: NbnxmTests ................................ Passed 0.51 sec test 27 Start 27: NbnxmGpuTests @@ -14732,7 +14768,7 @@ 27: [==========] Running 0 tests from 0 test suites. 27: [==========] 0 tests from 0 test suites ran. (0 ms total) 27: [ PASSED ] 0 tests. -27/92 Test #27: NbnxmGpuTests ............................. Passed 0.05 sec +27/92 Test #27: NbnxmGpuTests ............................. Passed 0.08 sec test 28 Start 28: CommandLineUnitTests @@ -14878,15 +14914,15 @@ 28: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFile 28: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFile (0 ms) 28: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName -28: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (1 ms) +28: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (41 ms) 28: [ RUN ] ParseCommonArgsTest.CanKeepUnknownArgs 28: [ OK ] ParseCommonArgsTest.CanKeepUnknownArgs (0 ms) -28: [----------] 22 tests from ParseCommonArgsTest (3 ms total) +28: [----------] 22 tests from ParseCommonArgsTest (43 ms total) 28: 28: [----------] Global test environment tear-down -28: [==========] 60 tests from 7 test suites ran. (7 ms total) +28: [==========] 60 tests from 7 test suites ran. (48 ms total) 28: [ PASSED ] 60 tests. -28/92 Test #28: CommandLineUnitTests ...................... Passed 0.02 sec +28/92 Test #28: CommandLineUnitTests ...................... Passed 0.06 sec test 29 Start 29: DomDecTests @@ -14945,7 +14981,7 @@ 30: [----------] Global test environment tear-down 30: [==========] 4 tests from 1 test suite ran. (1 ms total) 30: [ PASSED ] 4 tests. -30/92 Test #30: DomDecMpiTests ............................ Passed 0.05 sec +30/92 Test #30: DomDecMpiTests ............................ Passed 0.10 sec test 31 Start 31: EwaldUnitTests @@ -14971,7 +15007,7 @@ 31: 31: [----------] 108 tests from Pme_SplineAndSpreadTest 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (56 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_fused spline and spread @@ -14983,11 +15019,11 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread @@ -15001,11 +15037,11 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (3 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spread @@ -15023,7 +15059,7 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spread @@ -15075,11 +15111,11 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (2 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline (2 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_fused spline and spread @@ -15127,7 +15163,7 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread @@ -15186,7 +15222,7 @@ 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) -31: [----------] 108 tests from Pme_SplineAndSpreadTest (94 ms total) +31: [----------] 108 tests from Pme_SplineAndSpreadTest (150 ms total) 31: 31: [----------] 64 tests from Pme_SolveTest 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -15445,7 +15481,7 @@ 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) -31: [----------] 64 tests from Pme_SolveTest (15 ms total) +31: [----------] 64 tests from Pme_SolveTest (11 ms total) 31: 31: [----------] 32 tests from PmeDiffEwaldQ_SolveTest 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -15576,7 +15612,7 @@ 31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) -31: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (6 ms total) +31: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (4 ms total) 31: 31: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ @@ -15624,7 +15660,7 @@ 31: 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ -31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (6 ms) +31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ @@ -15707,7 +15743,7 @@ 31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) -31: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (14 ms total) +31: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (6 ms total) 31: 31: [----------] 64 tests from PmeDiffEps_SolveTest 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -15739,7 +15775,7 @@ 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (2 ms) +31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -15819,7 +15855,7 @@ 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (3 ms) +31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -15851,7 +15887,7 @@ 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (3 ms) +31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -15966,7 +16002,7 @@ 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) -31: [----------] 64 tests from PmeDiffEps_SolveTest (21 ms total) +31: [----------] 64 tests from PmeDiffEps_SolveTest (10 ms total) 31: 31: [----------] 72 tests from Pme_GatherTest 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_1_atom @@ -16004,7 +16040,7 @@ 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_2_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_13_atoms -31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_13_atoms (3 ms) +31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_first_system_1_atom 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_first_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_first_system_2_atoms @@ -16040,7 +16076,7 @@ 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_2_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_13_atoms -31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_13_atoms (1 ms) +31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_first_system_1_atom 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_first_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_first_system_2_atoms @@ -16066,7 +16102,7 @@ 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_1_atom -31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_1_atom (4 ms) +31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_2_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_13_atoms @@ -16092,7 +16128,7 @@ 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_1_atom 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_2_atoms -31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_2_atoms (4 ms) +31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_1_atom @@ -16113,7 +16149,7 @@ 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) -31: [----------] 72 tests from Pme_GatherTest (33 ms total) +31: [----------] 72 tests from Pme_GatherTest (16 ms total) 31: 31: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest 31: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0 @@ -16138,7 +16174,7 @@ 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (2 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 @@ -16150,21 +16186,21 @@ 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (1 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (1 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (3 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (2 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (1 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 (1 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 (1 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (1 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (1 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 @@ -16174,13 +16210,13 @@ 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (1 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (1 ms) -31: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (40 ms total) +31: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (30 ms total) 31: 31: [----------] Global test environment tear-down -31: [==========] 407 tests from 9 test suites ran. (229 ms total) +31: [==========] 407 tests from 9 test suites ran. (232 ms total) 31: [ PASSED ] 311 tests. 31: [ SKIPPED ] 96 tests, listed below: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -16279,7 +16315,7 @@ 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy -31/92 Test #31: EwaldUnitTests ............................ Passed 0.28 sec +31/92 Test #31: EwaldUnitTests ............................ Passed 0.30 sec test 32 Start 32: FFTUnitTests @@ -16293,7 +16329,7 @@ 32: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (4 ms) 32: [ RUN ] ManyFFTTest.Real1DLength48Multi5Test 32: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (13 ms) -32: [----------] 2 tests from ManyFFTTest (17 ms total) +32: [----------] 2 tests from ManyFFTTest (18 ms total) 32: 32: [----------] 1 test from FFTTest 32: [ RUN ] FFTTest.Real2DLength18_15Test @@ -16321,17 +16357,17 @@ 32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (7 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/4 32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (10 ms) -32: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (25 ms total) +32: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (26 ms total) 32: 32: [----------] 2 tests from Works/ParameterizedFFTTest3D 32: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 32: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 (0 ms) 32: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 32: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 (0 ms) -32: [----------] 2 tests from Works/ParameterizedFFTTest3D (2 ms total) +32: [----------] 2 tests from Works/ParameterizedFFTTest3D (1 ms total) 32: 32: [----------] Global test environment tear-down -32: [==========] 15 tests from 4 test suites ran. (49 ms total) +32: [==========] 15 tests from 4 test suites ran. (51 ms total) 32: [ PASSED ] 15 tests. 32/92 Test #32: FFTUnitTests .............................. Passed 0.10 sec test 33 @@ -16543,7 +16579,7 @@ 33: [----------] 4 tests from AllocatorTest/3 (0 ms total) 33: 33: [----------] Global test environment tear-down -33: [==========] 67 tests from 22 test suites ran. (1 ms total) +33: [==========] 67 tests from 22 test suites ran. (0 ms total) 33: [ PASSED ] 67 tests. 33/92 Test #33: GpuUtilsUnitTests ......................... Passed 0.05 sec test 34 @@ -16556,19 +16592,19 @@ 34: [----------] Global test environment set-up. 34: [----------] 1 test from CpuInfoTest 34: [ RUN ] CpuInfoTest.SupportLevel -34: [ OK ] CpuInfoTest.SupportLevel (4 ms) -34: [----------] 1 test from CpuInfoTest (4 ms total) +34: [ OK ] CpuInfoTest.SupportLevel (17 ms) +34: [----------] 1 test from CpuInfoTest (17 ms total) 34: 34: [----------] 4 tests from HardwareTopologyTest 34: [ RUN ] HardwareTopologyTest.Execute -34: [ OK ] HardwareTopologyTest.Execute (21 ms) +34: [ OK ] HardwareTopologyTest.Execute (33 ms) 34: [ RUN ] HardwareTopologyTest.HwlocExecute -34: [ OK ] HardwareTopologyTest.HwlocExecute (20 ms) +34: [ OK ] HardwareTopologyTest.HwlocExecute (31 ms) 34: [ RUN ] HardwareTopologyTest.ProcessorSelfconsistency -34: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (21 ms) +34: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (25 ms) 34: [ RUN ] HardwareTopologyTest.NumaCacheSelfconsistency -34: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (25 ms) -34: [----------] 4 tests from HardwareTopologyTest (89 ms total) +34: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (26 ms) +34: [----------] 4 tests from HardwareTopologyTest (116 ms total) 34: 34: [----------] 1 test from DevicesManagerTest 34: [ RUN ] DevicesManagerTest.Serialization @@ -16583,7 +16619,7 @@ 34: 34: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest 34: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 -34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) +34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) 34: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 34: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2 @@ -16596,7 +16632,7 @@ 34: 34: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest 34: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 -34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) +34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) 34: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 34: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 @@ -16616,7 +16652,7 @@ 34: 34: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest 34: [ RUN ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -34: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (0 ms) +34: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) 34: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (1 ms total) 34: 34: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest @@ -16630,12 +16666,12 @@ 34: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (2 ms total) 34: 34: [----------] Global test environment tear-down -34: [==========] 22 tests from 10 test suites ran. (105 ms total) +34: [==========] 22 tests from 10 test suites ran. (144 ms total) 34: [ PASSED ] 22 tests. 34: 34: YOU HAVE 1 DISABLED TEST 34: -34/92 Test #34: HardwareUnitTests ......................... Passed 0.12 sec +34/92 Test #34: HardwareUnitTests ......................... Passed 0.16 sec test 35 Start 35: MathUnitTests @@ -16751,9 +16787,9 @@ 35: [ RUN ] DensitySimilarityTest.RelativeEntropyIsCorrect 35: [ OK ] DensitySimilarityTest.RelativeEntropyIsCorrect (0 ms) 35: [ RUN ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect -35: [ OK ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect (3 ms) +35: [ OK ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect (0 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationIsOne -35: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (19 ms) +35: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (18 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated 35: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (17 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated @@ -16764,7 +16800,7 @@ 35: [ OK ] DensitySimilarityTest.NormalizationCorrect (0 ms) 35: [ RUN ] DensitySimilarityTest.NormalizationAllNonPositive 35: [ OK ] DensitySimilarityTest.NormalizationAllNonPositive (0 ms) -35: [----------] 14 tests from DensitySimilarityTest (42 ms total) +35: [----------] 14 tests from DensitySimilarityTest (38 ms total) 35: 35: [----------] 6 tests from StructureSimilarityTest 35: [ RUN ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD @@ -16832,7 +16868,7 @@ 35: [ RUN ] FunctionTest.InvsixthrootDouble 35: [ OK ] FunctionTest.InvsixthrootDouble (0 ms) 35: [ RUN ] FunctionTest.InvsixthrootInteger -35: [ OK ] FunctionTest.InvsixthrootInteger (1 ms) +35: [ OK ] FunctionTest.InvsixthrootInteger (0 ms) 35: [ RUN ] FunctionTest.Powers 35: [ OK ] FunctionTest.Powers (0 ms) 35: [ RUN ] FunctionTest.ErfInvFloat @@ -16843,7 +16879,7 @@ 35: [ OK ] FunctionTest.ErfAndErfInvAreInversesFloat (0 ms) 35: [ RUN ] FunctionTest.ErfAndErfInvAreInversesDouble 35: [ OK ] FunctionTest.ErfAndErfInvAreInversesDouble (0 ms) -35: [----------] 21 tests from FunctionTest (4 ms total) +35: [----------] 21 tests from FunctionTest (1 ms total) 35: 35: [----------] 2 tests from FunctionTestIntegerTypes/0, where TypeParam = signed char 35: [ RUN ] FunctionTestIntegerTypes/0.IsPowerOfTwo @@ -17424,9 +17460,9 @@ 35: [----------] 41 tests from RVecTest (0 ms total) 35: 35: [----------] Global test environment tear-down -35: [==========] 328 tests from 41 test suites ran. (49 ms total) +35: [==========] 328 tests from 41 test suites ran. (43 ms total) 35: [ PASSED ] 328 tests. -35/92 Test #35: MathUnitTests ............................. Passed 0.07 sec +35/92 Test #35: MathUnitTests ............................. Passed 0.06 sec test 36 Start 36: MdrunUtilityUnitTests @@ -17483,12 +17519,12 @@ 36: [ RUN ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing 36: NOTE: Affinity setting for 1/2 threads failed. 36: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing (0 ms) -36: [----------] 17 tests from ThreadAffinityTest (2 ms total) +36: [----------] 17 tests from ThreadAffinityTest (3 ms total) 36: 36: [----------] Global test environment tear-down -36: [==========] 21 tests from 2 test suites ran. (2 ms total) +36: [==========] 21 tests from 2 test suites ran. (3 ms total) 36: [ PASSED ] 21 tests. -36/92 Test #36: MdrunUtilityUnitTests ..................... Passed 0.01 sec +36/92 Test #36: MdrunUtilityUnitTests ..................... Passed 0.06 sec test 37 Start 37: MdrunUtilityMpiUnitTests @@ -17524,10 +17560,10 @@ 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly 37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly (0 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly -37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (1 ms) +37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (0 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly 37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly (0 ms) -37: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (6 ms total) +37: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (5 ms total) 37: 37: [----------] Global test environment tear-down 37: [==========] 13 tests from 2 test suites ran. (11 ms total) @@ -17662,10 +17698,10 @@ 39: 39: [----------] 2 tests from CheckpointDataTest 39: [ RUN ] CheckpointDataTest.SingleDataTest -39: [ OK ] CheckpointDataTest.SingleDataTest (6 ms) +39: [ OK ] CheckpointDataTest.SingleDataTest (1910 ms) 39: [ RUN ] CheckpointDataTest.MultiDataTest -39: [ OK ] CheckpointDataTest.MultiDataTest (86 ms) -39: [----------] 2 tests from CheckpointDataTest (92 ms total) +39: [ OK ] CheckpointDataTest.MultiDataTest (10828 ms) +39: [----------] 2 tests from CheckpointDataTest (12739 ms total) 39: 39: [----------] 7 tests from ForceBuffers 39: [ RUN ] ForceBuffers.ConstructsUnpinned @@ -17854,9 +17890,9 @@ 39: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest (0 ms total) 39: 39: [----------] Global test environment tear-down -39: [==========] 97 tests from 7 test suites ran. (94 ms total) +39: [==========] 97 tests from 7 test suites ran. (12740 ms total) 39: [ PASSED ] 97 tests. -39/92 Test #39: MdtypesUnitTest ........................... Passed 0.11 sec +39/92 Test #39: MdtypesUnitTest ........................... Passed 12.75 sec test 40 Start 40: OnlineHelpUnitTests @@ -17910,7 +17946,7 @@ 40: [ RUN ] HelpWriterContextTest.FormatsLiteralTextWithIndentation 40: [ OK ] HelpWriterContextTest.FormatsLiteralTextWithIndentation (0 ms) 40: [ RUN ] HelpWriterContextTest.FormatsBulletList -40: [ OK ] HelpWriterContextTest.FormatsBulletList (2 ms) +40: [ OK ] HelpWriterContextTest.FormatsBulletList (0 ms) 40: [ RUN ] HelpWriterContextTest.FormatsEnumeratedList 40: [ OK ] HelpWriterContextTest.FormatsEnumeratedList (0 ms) 40: [ RUN ] HelpWriterContextTest.FormatsSimpleTable @@ -17919,12 +17955,12 @@ 40: [ OK ] HelpWriterContextTest.FormatsGridTable (0 ms) 40: [ RUN ] HelpWriterContextTest.FormatsTitles 40: [ OK ] HelpWriterContextTest.FormatsTitles (0 ms) -40: [----------] 11 tests from HelpWriterContextTest (3 ms total) +40: [----------] 11 tests from HelpWriterContextTest (1 ms total) 40: 40: [----------] Global test environment tear-down -40: [==========] 22 tests from 4 test suites ran. (5 ms total) +40: [==========] 22 tests from 4 test suites ran. (2 ms total) 40: [ PASSED ] 22 tests. -40/92 Test #40: OnlineHelpUnitTests ....................... Passed 0.02 sec +40/92 Test #40: OnlineHelpUnitTests ....................... Passed 0.01 sec test 41 Start 41: OptionsUnitTests @@ -18212,7 +18248,7 @@ 41: [----------] 7 tests from TreeValueSupportTest (0 ms total) 41: 41: [----------] Global test environment tear-down -41: [==========] 112 tests from 18 test suites ran. (3 ms total) +41: [==========] 112 tests from 18 test suites ran. (4 ms total) 41: [ PASSED ] 112 tests. 41/92 Test #41: OptionsUnitTests .......................... Passed 0.02 sec test 42 @@ -18281,7 +18317,7 @@ 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/11 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/11 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/12 -42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/12 (2 ms) +42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/12 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/13 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/13 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/14 @@ -18310,10 +18346,10 @@ 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/25 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 (0 ms) -42: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (9 ms total) +42: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (6 ms total) 42: 42: [----------] Global test environment tear-down -42: [==========] 37 tests from 5 test suites ran. (10 ms total) +42: [==========] 37 tests from 5 test suites ran. (7 ms total) 42: [ PASSED ] 37 tests. 42/92 Test #42: PbcutilUnitTest ........................... Passed 0.02 sec test 43 @@ -18440,12 +18476,12 @@ 43: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/1 (0 ms) 43: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/2 43: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/2 (0 ms) -43: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test (1 ms total) +43: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test (0 ms total) 43: 43: [----------] Global test environment tear-down 43: [==========] 44 tests from 10 test suites ran. (3 ms total) 43: [ PASSED ] 44 tests. -43/92 Test #43: RandomUnitTests ........................... Passed 0.02 sec +43/92 Test #43: RandomUnitTests ........................... Passed 0.01 sec test 44 Start 44: RestraintTests @@ -18492,7 +18528,7 @@ 45: [ OK ] SplineTableTest/0.Simd (2 ms) 45: [ RUN ] SplineTableTest/0.SimdTwoFunctions 45: [ OK ] SplineTableTest/0.SimdTwoFunctions (11 ms) -45: [----------] 10 tests from SplineTableTest/0 (47 ms total) +45: [----------] 10 tests from SplineTableTest/0 (46 ms total) 45: 45: [----------] 10 tests from SplineTableTest/1, where TypeParam = gmx::CubicSplineTable 45: [ RUN ] SplineTableTest/1.HandlesIncorrectInput @@ -18571,7 +18607,7 @@ 47: [----------] Global test environment tear-down 47: [==========] 6 tests from 1 test suite ran. (1 ms total) 47: [ PASSED ] 6 tests. -47/92 Test #47: GmxTimingTests ............................ Passed 0.01 sec +47/92 Test #47: GmxTimingTests ............................ Passed 0.30 sec test 48 Start 48: TopologyTest @@ -18637,7 +18673,7 @@ 48: be removed in a future GROMACS version. Please, consider 48: using another file format for your input. 48: -48: [ OK ] IndexTest.WriteIndexWorks (2 ms) +48: [ OK ] IndexTest.WriteIndexWorks (1 ms) 48: [ RUN ] IndexTest.WriteAndReadIndexWorks 48: 48: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -18649,8 +18685,8 @@ 48: be removed in a future GROMACS version. Please, consider 48: using another file format for your input. 48: -48: [ OK ] IndexTest.WriteAndReadIndexWorks (9 ms) -48: [----------] 3 tests from IndexTest (13 ms total) +48: [ OK ] IndexTest.WriteAndReadIndexWorks (1 ms) +48: [----------] 3 tests from IndexTest (6 ms total) 48: 48: [----------] 4 tests from MtopTest 48: [ RUN ] MtopTest.RangeBasedLoop @@ -18676,7 +18712,7 @@ 48: [ RUN ] StringTableTest.CanAccessWithAt 48: [ OK ] StringTableTest.CanAccessWithAt (0 ms) 48: [ RUN ] StringTableTest.CanAccessWithBracket -48: [ OK ] StringTableTest.CanAccessWithBracket (4 ms) +48: [ OK ] StringTableTest.CanAccessWithBracket (0 ms) 48: [ RUN ] StringTableTest.ThrowsOutOfRange 48: [ OK ] StringTableTest.ThrowsOutOfRange (0 ms) 48: [ RUN ] StringTableTest.StringCompareIsCorrect @@ -18697,7 +18733,7 @@ 48: [ OK ] StringTableTest.RoundtripWithCorrectStringIndices (0 ms) 48: [ RUN ] StringTableTest.CanCopyToLegacyTable 48: [ OK ] StringTableTest.CanCopyToLegacyTable (0 ms) -48: [----------] 13 tests from StringTableTest (6 ms total) +48: [----------] 13 tests from StringTableTest (1 ms total) 48: 48: [----------] 6 tests from LegacySymtabTest 48: [ RUN ] LegacySymtabTest.EmptyOnOpen @@ -18731,7 +18767,7 @@ 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/0 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/0 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/1 -48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/1 (5 ms) +48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/1 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/2 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/2 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/3 @@ -18787,7 +18823,7 @@ 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/28 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/28 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/29 -48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/29 (7 ms) +48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/29 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/30 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/30 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/31 @@ -18881,7 +18917,7 @@ 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/21 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/21 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/22 -48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/22 (9 ms) +48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/22 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/23 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/23 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/24 @@ -18944,15 +18980,15 @@ 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/52 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 (0 ms) -48: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (34 ms total) +48: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (7 ms total) 48: 48: [----------] Global test environment tear-down -48: [==========] 153 tests from 10 test suites ran. (55 ms total) +48: [==========] 153 tests from 10 test suites ran. (15 ms total) 48: [ PASSED ] 153 tests. 48: 48: YOU HAVE 1 DISABLED TEST 48: -48/92 Test #48: TopologyTest .............................. Passed 0.07 sec +48/92 Test #48: TopologyTest .............................. Passed 0.03 sec test 49 Start 49: PullTest @@ -19390,7 +19426,7 @@ 50: [ RUN ] SimdMathTest.sqrtUnsafe 50: [ OK ] SimdMathTest.sqrtUnsafe (0 ms) 50: [ RUN ] SimdMathTest.inv -50: [ OK ] SimdMathTest.inv (2 ms) +50: [ OK ] SimdMathTest.inv (1 ms) 50: [ RUN ] SimdMathTest.maskzInv 50: [ OK ] SimdMathTest.maskzInv (0 ms) 50: [ RUN ] SimdMathTest.cbrt @@ -19454,7 +19490,7 @@ 50: [ RUN ] SimdMathTest.logSingleAccuracy 50: [ OK ] SimdMathTest.logSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.exp2SingleAccuracy -50: [ OK ] SimdMathTest.exp2SingleAccuracy (0 ms) +50: [ OK ] SimdMathTest.exp2SingleAccuracy (1 ms) 50: [ RUN ] SimdMathTest.exp2SingleAccuracyUnsafe 50: [ OK ] SimdMathTest.exp2SingleAccuracyUnsafe (0 ms) 50: [ RUN ] SimdMathTest.expSingleAccuracy @@ -19487,7 +19523,7 @@ 50: [ OK ] SimdMathTest.pmeForceCorrectionSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.pmePotentialCorrectionSingleAccuracy 50: [ OK ] SimdMathTest.pmePotentialCorrectionSingleAccuracy (0 ms) -50: [----------] 56 tests from SimdMathTest (26 ms total) +50: [----------] 56 tests from SimdMathTest (23 ms total) 50: 50: [----------] 1 test from EmptyArrayRefTest 50: [ RUN ] EmptyArrayRefTest.IsEmpty @@ -19639,7 +19675,7 @@ 50: [----------] 1 test from Simd4VectorOperationsTest (0 ms total) 50: 50: [----------] Global test environment tear-down -50: [==========] 288 tests from 22 test suites ran. (27 ms total) +50: [==========] 288 tests from 22 test suites ran. (25 ms total) 50: [ PASSED ] 288 tests. 50/92 Test #50: SimdUnitTests ............................. Passed 0.04 sec test 51 @@ -19689,7 +19725,7 @@ 51: [----------] Global test environment tear-down 51: [==========] 9 tests from 6 test suites ran. (0 ms total) 51: [ PASSED ] 9 tests. -51/92 Test #51: CompatibilityHelpersTests ................. Passed 0.01 sec +51/92 Test #51: CompatibilityHelpersTests ................. Passed 0.15 sec test 52 Start 52: GmxAnaTest @@ -19700,7 +19736,7 @@ 52: [----------] Global test environment set-up. 52: [----------] 7 tests from Entropy 52: [ RUN ] Entropy.Schlitter_300_NoLinear -52: [ OK ] Entropy.Schlitter_300_NoLinear (0 ms) +52: [ OK ] Entropy.Schlitter_300_NoLinear (1 ms) 52: [ RUN ] Entropy.Schlitter_300_Linear 52: [ OK ] Entropy.Schlitter_300_Linear (0 ms) 52: [ RUN ] Entropy.QuasiHarmonic_300_NoLinear @@ -19713,7 +19749,7 @@ 52: [ OK ] Entropy.EntropyCompare_200_Linear (0 ms) 52: [ RUN ] Entropy.EntropyCompare_300_Linear 52: [ OK ] Entropy.EntropyCompare_300_Linear (0 ms) -52: [----------] 7 tests from Entropy (0 ms total) +52: [----------] 7 tests from Entropy (2 ms total) 52: 52: [----------] 2 tests from GmxChiTest 52: [ RUN ] GmxChiTest.gmxchiWorksWithAll @@ -19730,7 +19766,7 @@ 52: Now printing out rotamer occupancies... 52: Now calculating Chi product trajectories... 52: Printing chiproductLYS1.xvg and histo-chiprodLYS1.xvg Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg Printing chiproductGLU7.xvg and histo-chiprodGLU7.xvg Printing chiproductLEU8.xvg and histo-chiprodLEU8.xvg -52: [ OK ] GmxChiTest.gmxchiWorksWithAll (738 ms) +52: [ OK ] GmxChiTest.gmxchiWorksWithAll (1192 ms) 52: [ RUN ] GmxChiTest.gmxchiWorksWithr0AndrN 52: Analyzing from residue 2 to residue 6 52: 5 residues with dihedrals found @@ -19745,8 +19781,8 @@ 52: Now printing out rotamer occupancies... 52: Now calculating Chi product trajectories... 52: Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg -52: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (226 ms) -52: [----------] 2 tests from GmxChiTest (1038 ms total) +52: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (471 ms) +52: [----------] 2 tests from GmxChiTest (1777 ms total) 52: 52: [----------] 10 tests from MindistTest 52: [ RUN ] MindistTest.mindistWorksWithSingleAtoms @@ -19760,7 +19796,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 0: 'atom1' 52: Selected 1: 'atom2' -52: [ OK ] MindistTest.mindistWorksWithSingleAtoms (7 ms) +52: [ OK ] MindistTest.mindistWorksWithSingleAtoms (10 ms) 52: [ RUN ] MindistTest.mindistWorksWithMultipleAtoms 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -19772,7 +19808,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 2: 'atom3' 52: Selected 3: 'atoms12' -52: [ OK ] MindistTest.mindistWorksWithMultipleAtoms (0 ms) +52: [ OK ] MindistTest.mindistWorksWithMultipleAtoms (94 ms) 52: [ RUN ] MindistTest.mindistDoesNotPickUpContacts 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -19784,7 +19820,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 0: 'atom1' 52: Selected 1: 'atom2' -52: [ OK ] MindistTest.mindistDoesNotPickUpContacts (4 ms) +52: [ OK ] MindistTest.mindistDoesNotPickUpContacts (110 ms) 52: [ RUN ] MindistTest.mindistPicksUpContacts 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -19796,7 +19832,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 0: 'atom1' 52: Selected 1: 'atom2' -52: [ OK ] MindistTest.mindistPicksUpContacts (1 ms) +52: [ OK ] MindistTest.mindistPicksUpContacts (119 ms) 52: [ RUN ] MindistTest.ngWorks 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -19809,7 +19845,7 @@ 52: Selected 0: 'atom1' 52: Selected 1: 'atom2' 52: Selected 2: 'atom3' -52: [ OK ] MindistTest.ngWorks (0 ms) +52: [ OK ] MindistTest.ngWorks (1 ms) 52: [ RUN ] MindistTest.groupWorks 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -19821,7 +19857,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 3: 'atoms12' 52: Selected 2: 'atom3' -52: [ OK ] MindistTest.groupWorks (6 ms) +52: [ OK ] MindistTest.groupWorks (75 ms) 52: [ RUN ] MindistTest.maxDistWorks 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -19833,7 +19869,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 2: 'atom3' 52: Selected 3: 'atoms12' -52: [ OK ] MindistTest.maxDistWorks (0 ms) +52: [ OK ] MindistTest.maxDistWorks (1 ms) 52: [ RUN ] MindistTest.noPbcWorks 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -19845,7 +19881,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 0: 'atom1' 52: Selected 1: 'atom2' -52: [ OK ] MindistTest.noPbcWorks (3 ms) +52: [ OK ] MindistTest.noPbcWorks (0 ms) 52: [ RUN ] MindistTest.resPerTimeWorks 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -19857,7 +19893,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 3: 'atoms12' 52: Selected 2: 'atom3' -52: [ OK ] MindistTest.resPerTimeWorks (0 ms) +52: [ OK ] MindistTest.resPerTimeWorks (52 ms) 52: [ RUN ] MindistTest.matrixWorks 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -19869,8 +19905,8 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 5: 'atoms123' 52: Special case: making distance matrix between all atoms in group atoms123 -52: [ OK ] MindistTest.matrixWorks (0 ms) -52: [----------] 10 tests from MindistTest (27 ms total) +52: [ OK ] MindistTest.matrixWorks (59 ms) +52: [----------] 10 tests from MindistTest (526 ms total) 52: 52: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 @@ -19880,14 +19916,14 @@ 52: Select a group: trr version: GMX_trn_file (single precision) 52: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (5 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (9 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements 52: Group 2 ( SOL) has 6 elements 52: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 (0 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 (1 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -19895,7 +19931,7 @@ 52: Select a group: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. 52: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 (0 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 (1 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -19910,14 +19946,14 @@ 52: Group 2 ( SOL) has 6 elements 52: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/4 (0 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/4 (1 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements 52: Group 2 ( SOL) has 6 elements 52: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 (2 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 (56 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -19940,7 +19976,7 @@ 52: using another file format for your input. 52: 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 (1 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 (2 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -19963,7 +19999,7 @@ 52: using another file format for your input. 52: 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 (1 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 (2 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -20058,12 +20094,12 @@ 52: 52: Selected 0: 'System' 52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (2 ms) -52: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (24 ms total) +52: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (86 ms total) 52: 52: [----------] Global test environment tear-down -52: [==========] 31 tests from 4 test suites ran. (1091 ms total) +52: [==========] 31 tests from 4 test suites ran. (2392 ms total) 52: [ PASSED ] 31 tests. -52/92 Test #52: GmxAnaTest ................................ Passed 1.11 sec +52/92 Test #52: GmxAnaTest ................................ Passed 2.42 sec test 53 Start 53: GmxPreprocessTests @@ -20079,11 +20115,11 @@ 53: 53: [----------] 4 tests from GenconfTest 53: [ RUN ] GenconfTest.nbox_Works -53: [ OK ] GenconfTest.nbox_Works (5 ms) +53: [ OK ] GenconfTest.nbox_Works (0 ms) 53: [ RUN ] GenconfTest.nbox_norenumber_Works -53: [ OK ] GenconfTest.nbox_norenumber_Works (1 ms) +53: [ OK ] GenconfTest.nbox_norenumber_Works (0 ms) 53: [ RUN ] GenconfTest.nbox_dist_Works -53: [ OK ] GenconfTest.nbox_dist_Works (1 ms) +53: [ OK ] GenconfTest.nbox_dist_Works (0 ms) 53: [ RUN ] GenconfTest.nbox_rot_Works 53: center of geometry: 1.733667, 1.477000, 0.905167 53: center of geometry: 1.733667, 1.477000, 0.905167 @@ -20098,7 +20134,7 @@ 53: center of geometry: 1.733667, 1.477000, 0.905167 53: center of geometry: 1.733667, 1.477000, 0.905167 53: [ OK ] GenconfTest.nbox_rot_Works (0 ms) -53: [----------] 4 tests from GenconfTest (8 ms total) +53: [----------] 4 tests from GenconfTest (2 ms total) 53: 53: [----------] 2 tests from GenionTest 53: [ RUN ] GenionTest.HighConcentrationIonPlacement @@ -20148,7 +20184,7 @@ 53: Replacing solvent molecule 155 (atom 465) with CL 53: Replacing solvent molecule 99 (atom 297) with CL 53: -53: Setting the LD random seed to -1083080785 +53: Setting the LD random seed to -201379841 53: 53: Generated 331705 of the 331705 non-bonded parameter combinations 53: @@ -20168,7 +20204,7 @@ 53: Will try to add 4 NA ions and 4 CL ions. 53: Select a continuous group of solvent molecules 53: Selected 1: 'Water' -53: [ OK ] GenionTest.HighConcentrationIonPlacement (216 ms) +53: [ OK ] GenionTest.HighConcentrationIonPlacement (319 ms) 53: [ RUN ] GenionTest.NoIonPlacement 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_input.mdp]: @@ -20200,7 +20236,7 @@ 53: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 53: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 53: No ions to add, will just copy input configuration. -53: Setting the LD random seed to -679872919 +53: Setting the LD random seed to 2143272682 53: 53: Generated 331705 of the 331705 non-bonded parameter combinations 53: @@ -20217,8 +20253,8 @@ 53: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] GenionTest.NoIonPlacement (281 ms) -53: [----------] 2 tests from GenionTest (498 ms total) +53: [ OK ] GenionTest.NoIonPlacement (381 ms) +53: [----------] 2 tests from GenionTest (701 ms total) 53: 53: [----------] 1 test from GenRestrTest 53: [ RUN ] GenRestrTest.SimpleRestraintsGenerated @@ -20306,7 +20342,7 @@ 53: 53: There were 2 NOTEs 53: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GromppDirectiveTest_edgeCaseAtomTypeNames_directives.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -53: Setting the LD random seed to -110002289 +53: Setting the LD random seed to -270271633 53: 53: Generated 10 of the 10 non-bonded parameter combinations 53: @@ -20314,7 +20350,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 2036981623 +53: Setting gen_seed to -615120897 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -20330,7 +20366,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (148 ms) +53: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (135 ms) 53: [ RUN ] GromppDirectiveTest.NoteOnDihedralNotSumToZero 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -20360,7 +20396,7 @@ 53: 53: 53: There were 3 NOTEs -53: Setting the LD random seed to -539249153 +53: Setting the LD random seed to -177250881 53: 53: Generated 10 of the 10 non-bonded parameter combinations 53: @@ -20368,7 +20404,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -1417946483 +53: Setting gen_seed to -549487659 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -20384,9 +20420,9 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] GromppDirectiveTest.NoteOnDihedralNotSumToZero (168 ms) +53: [ OK ] GromppDirectiveTest.NoteOnDihedralNotSumToZero (232 ms) 53: [ RUN ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy -53: Setting the LD random seed to -688128257 +53: Setting the LD random seed to -613419471 53: 53: Generated 10 of the 10 non-bonded parameter combinations 53: @@ -20394,7 +20430,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -6325842 +53: Setting gen_seed to -1073826306 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -20410,8 +20446,8 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy (172 ms) -53: [----------] 3 tests from GromppDirectiveTest (489 ms total) +53: [ OK ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy (28 ms) +53: [----------] 3 tests from GromppDirectiveTest (397 ms total) 53: 53: [----------] 6 tests from InsertMoleculesTest 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration @@ -20480,7 +20516,7 @@ 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoEmptyBox_out.gro 53: 53: Output configuration contains 10 atoms in 10 residues -53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox (1 ms) +53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox (125 ms) 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBoxConcentration 53: Initialising inter-atomic distances... 53: @@ -20621,7 +20657,7 @@ 53: 53: Output configuration contains 6 atoms in 3 residues 53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (1 ms) -53: [----------] 6 tests from InsertMoleculesTest (9 ms total) +53: [----------] 6 tests from InsertMoleculesTest (135 ms total) 53: 53: [----------] 3 tests from MassRepartitioning 53: [ RUN ] MassRepartitioning.ValidCaseWorks @@ -20663,7 +20699,7 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsKeyWithoutValue (2 ms) +53: [ OK ] GetIrTest.AcceptsKeyWithoutValue (1 ms) 53: [ RUN ] GetIrTest.RejectsValueWithoutKey 53: [ OK ] GetIrTest.RejectsValueWithoutKey (4 ms) 53: [ RUN ] GetIrTest.RejectsEmptyKeyAndEmptyValue @@ -20681,7 +20717,7 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsEmptyLines (46 ms) +53: [ OK ] GetIrTest.AcceptsEmptyLines (2 ms) 53: [ RUN ] GetIrTest.MtsCheckNstcalcenergy 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstcalcenergy_input.mdp]: @@ -20776,14 +20812,14 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsElectricField (1 ms) +53: [ OK ] GetIrTest.AcceptsElectricField (152 ms) 53: [ RUN ] GetIrTest.AcceptsElectricFieldPulsed 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldPulsed_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsElectricFieldPulsed (1 ms) +53: [ OK ] GetIrTest.AcceptsElectricFieldPulsed (34 ms) 53: [ RUN ] GetIrTest.AcceptsElectricFieldOscillating 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldOscillating_input.mdp]: @@ -20792,23 +20828,23 @@ 53: 53: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (2 ms) 53: [ RUN ] GetIrTest.RejectsDuplicateOldAndNewKeys -53: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (2 ms) +53: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (3 ms) 53: [ RUN ] GetIrTest.AcceptsImplicitSolventNo 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsImplicitSolventNo_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsImplicitSolventNo (1 ms) +53: [ OK ] GetIrTest.AcceptsImplicitSolventNo (2 ms) 53: [ RUN ] GetIrTest.RejectsImplicitSolventYes -53: [ OK ] GetIrTest.RejectsImplicitSolventYes (14 ms) +53: [ OK ] GetIrTest.RejectsImplicitSolventYes (7 ms) 53: [ RUN ] GetIrTest.AcceptsMimic 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsMimic_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsMimic (2 ms) +53: [ OK ] GetIrTest.AcceptsMimic (3 ms) 53: [ RUN ] GetIrTest.AcceptsTransformationCoord 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsTransformationCoord_input.mdp, line 11]: @@ -20822,7 +20858,7 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsTransformationCoord (1 ms) +53: [ OK ] GetIrTest.AcceptsTransformationCoord (3 ms) 53: [ RUN ] GetIrTest.InvalidTransformationCoordWithConstraint 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordWithConstraint_input.mdp, line 7]: @@ -20833,7 +20869,7 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.InvalidTransformationCoordWithConstraint (1 ms) +53: [ OK ] GetIrTest.InvalidTransformationCoordWithConstraint (2 ms) 53: [ RUN ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidPullCoordWithConstraintInTransformationExpression_input.mdp, line 10]: @@ -20845,7 +20881,7 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression (1 ms) +53: [ OK ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression (2 ms) 53: [ RUN ] GetIrTest.InvalidTransformationCoordDxValue 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordDxValue_input.mdp, line 7]: @@ -20857,7 +20893,7 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.InvalidTransformationCoordDxValue (1 ms) +53: [ OK ] GetIrTest.InvalidTransformationCoordDxValue (2 ms) 53: [ RUN ] GetIrTest.MissingTransformationCoordExpression 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MissingTransformationCoordExpression_input.mdp, line 5]: @@ -20869,15 +20905,15 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.MissingTransformationCoordExpression (1 ms) +53: [ OK ] GetIrTest.MissingTransformationCoordExpression (2 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep -53: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep (1 ms) +53: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep (2 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta -53: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta (1 ms) +53: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta (2 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep -53: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep (1 ms) +53: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep (2 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta -53: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta (1 ms) +53: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta (2 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_SC_And_OneStepTooMuch_input.mdp]: @@ -20887,7 +20923,7 @@ 53: potentials. 53: 53: -53: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch (1 ms) +53: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch (2 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta_input.mdp]: @@ -20896,7 +20932,7 @@ 53: after 100001 steps. 53: 53: -53: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta (120 ms) +53: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta (2 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta_input.mdp]: @@ -20905,7 +20941,7 @@ 53: after 100001 steps. 53: 53: -53: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta (1 ms) +53: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta (2 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_input.mdp]: @@ -20914,7 +20950,7 @@ 53: simulation after 100001 steps. 53: 53: -53: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch (1 ms) +53: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch (2 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta_input.mdp]: @@ -20923,12 +20959,12 @@ 53: simulation after 100001 steps. 53: 53: -53: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta (1 ms) +53: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta (2 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep 53: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (1 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta 53: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (1 ms) -53: [----------] 35 tests from GetIrTest (243 ms total) +53: [----------] 35 tests from GetIrTest (281 ms total) 53: 53: [----------] 6 tests from SolvateTest 53: [ RUN ] SolvateTest.cs_box_Works @@ -20971,7 +21007,7 @@ 53: Density : 1056.36 (g/l) 53: Number of solvent molecules: 47 53: -53: [ OK ] SolvateTest.cs_box_Works (3 ms) +53: [ OK ] SolvateTest.cs_box_Works (5 ms) 53: [ RUN ] SolvateTest.cs_cp_Works 53: Reading solute configuration 53: Reading solvent configuration @@ -21014,7 +21050,7 @@ 53: Density : 974.777 (g/l) 53: Number of solvent molecules: 886 53: -53: [ OK ] SolvateTest.cs_cp_Works (13 ms) +53: [ OK ] SolvateTest.cs_cp_Works (130 ms) 53: [ RUN ] SolvateTest.cs_cp_p_Works 53: Reading solute configuration 53: Reading solvent configuration @@ -21059,7 +21095,7 @@ 53: 53: Processing topology 53: Adding line for 886 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_cs_cp_p_Works_spc-and-methanol.top) -53: [ OK ] SolvateTest.cs_cp_p_Works (266 ms) +53: [ OK ] SolvateTest.cs_cp_p_Works (210 ms) 53: [ RUN ] SolvateTest.shell_Works 53: Reading solute configuration 53: Reading solvent configuration @@ -21103,7 +21139,7 @@ 53: Density : 279.3 (g/l) 53: Number of solvent molecules: 252 53: -53: [ OK ] SolvateTest.shell_Works (18 ms) +53: [ OK ] SolvateTest.shell_Works (10 ms) 53: [ RUN ] SolvateTest.update_Topology_Works 53: Reading solute configuration 53: Reading solvent configuration @@ -21150,7 +21186,7 @@ 53: Processing topology 53: Adding line for 1876 solvent molecules with resname (HOH) to topology file (/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) 53: Adding line for 2169 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) -53: [ OK ] SolvateTest.update_Topology_Works (109 ms) +53: [ OK ] SolvateTest.update_Topology_Works (318 ms) 53: [ RUN ] SolvateTest.cs_pdb_big_box_Works 53: Reading solvent configuration 53: @@ -21191,8 +21227,8 @@ 53: Density : 826.409 (g/l) 53: Number of solvent molecules: 221 53: -53: [ OK ] SolvateTest.cs_pdb_big_box_Works (67 ms) -53: [----------] 6 tests from SolvateTest (479 ms total) +53: [ OK ] SolvateTest.cs_pdb_big_box_Works (5 ms) +53: [----------] 6 tests from SolvateTest (680 ms total) 53: 53: [----------] 1 test from TopDirTests 53: [ RUN ] TopDirTests.NamesArrayHasCorrectSize @@ -21478,7 +21514,7 @@ 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 (7 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 (3 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/1 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21514,7 +21550,7 @@ 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/6 (5 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/6 (2 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/7 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21536,7 +21572,7 @@ 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 (5 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 (2 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 53: 53: Select a group for output: @@ -21546,7 +21582,7 @@ 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 (1 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 (2 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 53: 53: Select a group for output: @@ -21556,7 +21592,7 @@ 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 (6 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 (2 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/3 53: 53: Select a group for output: @@ -21576,7 +21612,7 @@ 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/4 (3 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/4 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/5 53: 53: Select a group for output: @@ -21586,7 +21622,7 @@ 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/5 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/5 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/6 53: 53: Select a group for output: @@ -21616,7 +21652,7 @@ 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/8 (1 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/8 (2 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/0 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21629,7 +21665,7 @@ 53: box volume : 338.10 (nm^3) 53: shift : 0.212 1.187 3.527 (nm) 53: new center : 4.028 2.819 3.723 (nm) -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/0 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/0 (4 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/1 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21655,7 +21691,7 @@ 53: box volume : 338.10 (nm^3) 53: shift : 0.212 1.187 3.527 (nm) 53: new center : 4.028 2.819 3.723 (nm) -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/2 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/2 (3 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/3 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21668,7 +21704,7 @@ 53: box volume : 338.10 (nm^3) 53: shift : 0.212 1.187 3.527 (nm) 53: new center : 4.028 2.819 3.723 (nm) -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/3 (1 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/3 (2 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/4 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21681,7 +21717,7 @@ 53: box volume : 338.10 (nm^3) 53: shift : 0.212 1.187 3.527 (nm) 53: new center : 4.028 2.819 3.723 (nm) -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/4 (6 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/4 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/5 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21707,7 +21743,7 @@ 53: box volume : 338.10 (nm^3) 53: shift : 0.212 1.187 3.527 (nm) 53: new center : 4.028 2.819 3.723 (nm) -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/6 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/6 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/7 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21720,7 +21756,7 @@ 53: box volume : 338.10 (nm^3) 53: shift : 0.212 1.187 3.527 (nm) 53: new center : 4.028 2.819 3.723 (nm) -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/7 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/7 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/8 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21733,7 +21769,7 @@ 53: box volume : 338.10 (nm^3) 53: shift : 0.212 1.187 3.527 (nm) 53: new center : 4.028 2.819 3.723 (nm) -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/8 (4 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/8 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21753,7 +21789,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 (4 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 (2 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/1 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21773,7 +21809,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/1 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/1 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/2 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21793,7 +21829,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/2 (6 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/2 (2 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/3 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21853,7 +21889,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/5 (6 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/5 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/6 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21989,7 +22025,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/3 (3 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/3 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/4 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -22046,7 +22082,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/6 (1 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/6 (2 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/7 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -22085,7 +22121,7 @@ 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? 53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/8 (1 ms) -53: [----------] 45 tests from SinglePeptideFragments/EditconfTest (120 ms total) +53: [----------] 45 tests from SinglePeptideFragments/EditconfTest (89 ms total) 53: 53: [----------] 16 tests from CorrectVelocity/MaxwellTest 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/0 @@ -22120,19 +22156,19 @@ 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/14 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/15 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/15 (0 ms) -53: [----------] 16 tests from CorrectVelocity/MaxwellTest (9 ms total) +53: [----------] 16 tests from CorrectVelocity/MaxwellTest (8 ms total) 53: 53: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/0 -53: Setting the LD random seed to 869715415 +53: Setting the LD random seed to -403308609 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/0 (6 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/0 (268 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/1 -53: Setting the LD random seed to 2002771902 -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/1 (50 ms) +53: Setting the LD random seed to -570777650 +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/1 (101 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/2 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -22154,7 +22190,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -109076649 +53: Setting the LD random seed to -135413937 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22162,7 +22198,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -1078151306 +53: Setting gen_seed to -268441473 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -22178,7 +22214,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/2 (23 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/2 (321 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/3 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -22200,7 +22236,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to 1030701039 +53: Setting the LD random seed to -1082245746 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22208,7 +22244,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -18909282 +53: Setting gen_seed to -876664859 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -22224,7 +22260,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/3 (8 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/3 (37 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/4 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -22246,7 +22282,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to 2041936749 +53: Setting the LD random seed to 2012053438 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22254,7 +22290,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 1065333755 +53: Setting gen_seed to -4328454 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -22270,7 +22306,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/4 (21 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/4 (200 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/5 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -22292,7 +22328,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to 1571289007 +53: Setting the LD random seed to -1090519594 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22300,7 +22336,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 850780543 +53: Setting gen_seed to -1208036417 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -22316,12 +22352,12 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/5 (2 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/5 (53 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/6 -53: Setting the LD random seed to -111163457 -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/6 (18 ms) +53: Setting the LD random seed to 2092945919 +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/6 (226 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/7 -53: Setting the LD random seed to -143668749 +53: Setting the LD random seed to 1040166783 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22329,15 +22365,15 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 1039917023 +53: Setting gen_seed to -292590977 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/7 (27 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/7 (222 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/8 -53: Setting the LD random seed to -1719738406 -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/8 (27 ms) +53: Setting the LD random seed to -1309672453 +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/8 (40 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/9 -53: Setting the LD random seed to -637571714 +53: Setting the LD random seed to -168945691 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22345,12 +22381,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -553649169 +53: Setting gen_seed to -1349052074 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/9 (17 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/9 (484 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/10 -53: Setting the LD random seed to -1929978114 +53: Setting the LD random seed to -67150677 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22358,12 +22394,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -125829411 +53: Setting gen_seed to -1074266499 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/10 (19 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/10 (89 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/11 -53: Setting the LD random seed to -19311678 +53: Setting the LD random seed to 721403387 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22371,12 +22407,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -974488145 +53: Setting gen_seed to -8442226 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/11 (6 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/11 (86 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/12 -53: Setting the LD random seed to 1986972662 +53: Setting the LD random seed to 2141716214 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22384,12 +22420,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -285216913 +53: Setting gen_seed to -268443841 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/12 (9 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/12 (111 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/13 -53: Setting the LD random seed to -1683489289 +53: Setting the LD random seed to -202909197 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22397,12 +22433,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -33620869 +53: Setting gen_seed to -1346502666 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/13 (11 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/13 (291 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/14 -53: Setting the LD random seed to -331989 +53: Setting the LD random seed to -571606057 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22410,12 +22446,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 2146431933 +53: Setting gen_seed to 1475569133 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/14 (25 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/14 (75 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/15 -53: Setting the LD random seed to -244 +53: Setting the LD random seed to -1623205892 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22423,10 +22459,10 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -146805029 +53: Setting gen_seed to -91264226 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/15 (19 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/15 (430 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/16 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -22448,7 +22484,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -285212674 +53: Setting the LD random seed to -2537 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22456,7 +22492,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -1396709557 +53: Setting gen_seed to -142107657 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -22472,7 +22508,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/16 (3 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/16 (422 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/17 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -22494,7 +22530,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to 2109713087 +53: Setting the LD random seed to 1039662975 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22502,7 +22538,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -640860761 +53: Setting gen_seed to -649068801 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -22518,16 +22554,16 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/17 (14 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/17 (181 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/18 -53: Setting the LD random seed to -1761617025 +53: Setting the LD random seed to -205628417 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/18 (5 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/18 (90 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/19 -53: Setting the LD random seed to -1260523661 +53: Setting the LD random seed to -106497 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22535,7 +22571,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -1255425 +53: Setting gen_seed to -562077718 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -22551,14 +22587,14 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/19 (23 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/19 (82 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/20 -53: Setting the LD random seed to -352360450 +53: Setting the LD random seed to -545267851 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/20 (9 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/20 (183 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -22580,7 +22616,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -4784737 +53: Setting the LD random seed to -150996994 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22588,7 +22624,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 1692336055 +53: Setting gen_seed to -201623618 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -22604,18 +22640,18 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 (10 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 (92 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/22 -53: Setting the LD random seed to -1241538115 +53: Setting the LD random seed to -118984834 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/22 (11 ms) -53: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest (376 ms total) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/22 (104 ms) +53: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest (4201 ms total) 53: 53: [----------] Global test environment tear-down -53: [==========] 260 tests from 16 test suites ran. (2239 ms total) +53: [==========] 260 tests from 16 test suites ran. (6502 ms total) 53: [ PASSED ] 220 tests. 53: [ SKIPPED ] 40 tests, listed below: 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/GB_1_2_Pol_ @@ -22658,7 +22694,7 @@ 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVbonded_dl 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVrestraint_dl 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVtemp_dl -53/92 Test #53: GmxPreprocessTests ........................ Passed 2.26 sec +53/92 Test #53: GmxPreprocessTests ........................ Passed 6.52 sec test 54 Start 54: Pdb2gmx1Test @@ -22747,7 +22783,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (18 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -22830,7 +22866,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (40 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (102 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -22909,7 +22945,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (443 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -22990,7 +23026,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (16 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (101 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23073,7 +23109,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (167 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (307 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23156,7 +23192,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (29 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (104 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23242,7 +23278,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (230 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23324,7 +23360,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (37 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (134 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23408,7 +23444,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (55 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (295 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23494,7 +23530,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (78 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (262 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23574,7 +23610,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (18 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (128 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23657,7 +23693,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (66 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23736,7 +23772,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (67 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23817,7 +23853,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (166 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23900,7 +23936,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (46 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (117 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23983,7 +24019,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (73 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (104 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24069,7 +24105,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (293 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (120 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24151,7 +24187,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (129 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (64 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24235,7 +24271,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (153 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24321,7 +24357,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (62 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (143 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24401,7 +24437,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (108 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24484,7 +24520,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (111 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24563,7 +24599,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (138 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24644,7 +24680,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (17 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (364 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24727,7 +24763,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (49 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (113 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24810,7 +24846,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (26 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (101 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24896,7 +24932,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (29 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (114 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24978,7 +25014,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (28 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (164 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -25062,7 +25098,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (24 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (88 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -25148,13 +25184,13 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (52 ms) -54: [----------] 30 tests from Oplsaa/Pdb2gmxTest (1492 ms total) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (279 ms) +54: [----------] 30 tests from Oplsaa/Pdb2gmxTest (4721 ms total) 54: 54: [----------] Global test environment tear-down -54: [==========] 30 tests from 1 test suite ran. (1492 ms total) +54: [==========] 30 tests from 1 test suite ran. (4721 ms total) 54: [ PASSED ] 30 tests. -54/92 Test #54: Pdb2gmx1Test .............................. Passed 1.50 sec +54/92 Test #54: Pdb2gmx1Test .............................. Passed 4.74 sec test 55 Start 55: Pdb2gmx2Test @@ -25379,7 +25415,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (30 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (132 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -25598,7 +25634,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (41 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (101 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -25813,7 +25849,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (33 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (129 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -26030,7 +26066,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (32 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (77 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -26249,7 +26285,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (51 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (40 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -26468,7 +26504,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (96 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -26690,7 +26726,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (157 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -26908,7 +26944,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (178 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -27128,7 +27164,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (223 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -27350,7 +27386,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (44 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (129 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -27566,7 +27602,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (201 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -27785,7 +27821,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (26 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (178 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -28000,7 +28036,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (80 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -28217,7 +28253,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (234 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -28436,7 +28472,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (38 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (257 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -28655,7 +28691,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (429 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -28877,7 +28913,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (27 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (165 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -29095,7 +29131,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (54 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (91 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -29315,7 +29351,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (226 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -29537,8 +29573,8 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (262 ms) -55: [----------] 20 tests from G43a1/Pdb2gmxTest (849 ms total) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (105 ms) +55: [----------] 20 tests from G43a1/Pdb2gmxTest (3239 ms total) 55: 55: [----------] 20 tests from G53a6/Pdb2gmxTest 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -29766,7 +29802,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (149 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (143 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -29995,7 +30031,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (226 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (410 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -30220,7 +30256,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (70 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (115 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -30447,7 +30483,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (255 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (123 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -30676,7 +30712,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (214 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (83 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -30905,7 +30941,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (145 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (196 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -31137,7 +31173,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (460 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (59 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -31365,7 +31401,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (299 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (137 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -31595,7 +31631,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (340 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (124 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -31827,7 +31863,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (293 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (254 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -32053,7 +32089,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (362 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (25 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -32282,7 +32318,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (125 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (136 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -32507,7 +32543,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (370 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (96 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -32734,7 +32770,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (153 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (140 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -32963,7 +32999,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (277 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (176 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -33192,7 +33228,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (282 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (27 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -33424,7 +33460,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (231 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (30 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -33652,7 +33688,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (273 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (48 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -33882,7 +33918,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (35 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (24 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -34114,13 +34150,13 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (216 ms) -55: [----------] 20 tests from G53a6/Pdb2gmxTest (4786 ms total) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (97 ms) +55: [----------] 20 tests from G53a6/Pdb2gmxTest (2452 ms total) 55: 55: [----------] Global test environment tear-down -55: [==========] 40 tests from 2 test suites ran. (5635 ms total) +55: [==========] 40 tests from 2 test suites ran. (5691 ms total) 55: [ PASSED ] 40 tests. -55/92 Test #55: Pdb2gmx2Test .............................. Passed 5.65 sec +55/92 Test #55: Pdb2gmx2Test .............................. Passed 5.70 sec test 56 Start 56: Pdb2gmx3Test @@ -34220,7 +34256,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (272 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (75 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -34314,7 +34350,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (228 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (37 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -34404,7 +34440,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (356 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (40 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -34496,7 +34532,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (279 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (32 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -34590,7 +34626,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (340 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (69 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -34684,7 +34720,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (112 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (29 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -34781,7 +34817,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (243 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (26 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -34874,7 +34910,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (150 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (26 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -34969,7 +35005,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (337 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (62 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -35066,8 +35102,8 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (180 ms) -56: [----------] 10 tests from Amber/Pdb2gmxTest (2502 ms total) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (121 ms) +56: [----------] 10 tests from Amber/Pdb2gmxTest (523 ms total) 56: 56: [----------] 1 test from AmberTip4p/Pdb2gmxTest 56: [ RUN ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full @@ -35145,8 +35181,8 @@ 56: The Amber99sb-ildn force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (12 ms) -56: [----------] 1 test from AmberTip4p/Pdb2gmxTest (12 ms total) +56: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (27 ms) +56: [----------] 1 test from AmberTip4p/Pdb2gmxTest (27 ms total) 56: 56: [----------] 12 tests from Charmm/Pdb2gmxTest 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -35246,7 +35282,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (187 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (83 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -35347,7 +35383,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (68 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (79 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -35444,7 +35480,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (129 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (78 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -35543,7 +35579,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (109 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (66 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -35644,7 +35680,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (107 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (176 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -35731,7 +35767,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (80 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (101 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -35832,7 +35868,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (130 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (68 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -35936,7 +35972,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (130 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (170 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -36036,7 +36072,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (36 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (122 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -36138,7 +36174,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (113 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (51 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -36242,7 +36278,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (164 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (521 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -36332,8 +36368,8 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (143 ms) -56: [----------] 12 tests from Charmm/Pdb2gmxTest (1402 ms total) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (140 ms) +56: [----------] 12 tests from Charmm/Pdb2gmxTest (1661 ms total) 56: 56: [----------] 8 tests from ChainSep/Pdb2gmxTest 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file @@ -36447,7 +36483,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (106 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (242 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -36641,7 +36677,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (120 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (80 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -36753,7 +36789,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (140 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (146 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -36947,7 +36983,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (361 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (186 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -37065,7 +37101,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (89 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (920 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -37303,7 +37339,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (418 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (295 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -37409,7 +37445,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (96 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (213 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -37560,8 +37596,8 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (325 ms) -56: [----------] 8 tests from ChainSep/Pdb2gmxTest (1658 ms total) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (195 ms) +56: [----------] 8 tests from ChainSep/Pdb2gmxTest (2282 ms total) 56: 56: [----------] 4 tests from ChainChanges/Pdb2gmxTest 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file @@ -37705,7 +37741,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (455 ms) +56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (47 ms) 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -37847,7 +37883,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (168 ms) +56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (39 ms) 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -37989,7 +38025,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (353 ms) +56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (45 ms) 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -38131,8 +38167,8 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (208 ms) -56: [----------] 4 tests from ChainChanges/Pdb2gmxTest (1185 ms total) +56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (49 ms) +56: [----------] 4 tests from ChainChanges/Pdb2gmxTest (189 ms total) 56: 56: [----------] 4 tests from Cyclic/Pdb2gmxTest 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file @@ -38389,7 +38425,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (333 ms) +56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (335 ms) 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -38476,7 +38512,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (285 ms) +56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (158 ms) 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -38656,7 +38692,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (554 ms) +56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (413 ms) 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -38743,13 +38779,13 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (218 ms) -56: [----------] 4 tests from Cyclic/Pdb2gmxTest (1391 ms total) +56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (92 ms) +56: [----------] 4 tests from Cyclic/Pdb2gmxTest (1003 ms total) 56: 56: [----------] Global test environment tear-down -56: [==========] 39 tests from 6 test suites ran. (8153 ms total) +56: [==========] 39 tests from 6 test suites ran. (5687 ms total) 56: [ PASSED ] 39 tests. -56/92 Test #56: Pdb2gmx3Test .............................. Passed 8.17 sec +56/92 Test #56: Pdb2gmx3Test .............................. Passed 5.70 sec test 57 Start 57: CorrelationsTest @@ -38760,30 +38796,30 @@ 57: [----------] Global test environment set-up. 57: [----------] 10 tests from AutocorrTest 57: [ RUN ] AutocorrTest.EacNormal -57: [ OK ] AutocorrTest.EacNormal (37 ms) +57: [ OK ] AutocorrTest.EacNormal (48 ms) 57: [ RUN ] AutocorrTest.EacNoNormalize -57: [ OK ] AutocorrTest.EacNoNormalize (23 ms) +57: [ OK ] AutocorrTest.EacNoNormalize (40 ms) 57: [ RUN ] AutocorrTest.EacCos -57: [ OK ] AutocorrTest.EacCos (49 ms) +57: [ OK ] AutocorrTest.EacCos (76 ms) 57: [ RUN ] AutocorrTest.EacVector -57: [ OK ] AutocorrTest.EacVector (165 ms) +57: [ OK ] AutocorrTest.EacVector (121 ms) 57: [ RUN ] AutocorrTest.EacRcross -57: [ OK ] AutocorrTest.EacRcross (108 ms) +57: [ OK ] AutocorrTest.EacRcross (1 ms) 57: [ RUN ] AutocorrTest.EacP0 -57: [ OK ] AutocorrTest.EacP0 (68 ms) +57: [ OK ] AutocorrTest.EacP0 (128 ms) 57: [ RUN ] AutocorrTest.EacP1 -57: [ OK ] AutocorrTest.EacP1 (80 ms) +57: [ OK ] AutocorrTest.EacP1 (124 ms) 57: [ RUN ] AutocorrTest.EacP2 -57: [ OK ] AutocorrTest.EacP2 (146 ms) +57: [ OK ] AutocorrTest.EacP2 (201 ms) 57: [ RUN ] AutocorrTest.EacP3 -57: [ OK ] AutocorrTest.EacP3 (2 ms) +57: [ OK ] AutocorrTest.EacP3 (3 ms) 57: [ RUN ] AutocorrTest.EacP4 -57: [ OK ] AutocorrTest.EacP4 (67 ms) -57: [----------] 10 tests from AutocorrTest (753 ms total) +57: [ OK ] AutocorrTest.EacP4 (78 ms) +57: [----------] 10 tests from AutocorrTest (825 ms total) 57: 57: [----------] 10 tests from ExpfitTest 57: [ RUN ] ExpfitTest.EffnEXP1 -57: [ OK ] ExpfitTest.EffnEXP1 (62 ms) +57: [ OK ] ExpfitTest.EffnEXP1 (0 ms) 57: [ RUN ] ExpfitTest.EffnEXP2 57: [ OK ] ExpfitTest.EffnEXP2 (0 ms) 57: [ RUN ] ExpfitTest.EffnEXPEXP @@ -38801,8 +38837,8 @@ 57: [ RUN ] ExpfitTest.EffnVAC 57: [ OK ] ExpfitTest.EffnVAC (3 ms) 57: [ RUN ] ExpfitTest.EffnPRES -57: [ OK ] ExpfitTest.EffnPRES (8 ms) -57: [----------] 10 tests from ExpfitTest (91 ms total) +57: [ OK ] ExpfitTest.EffnPRES (7 ms) +57: [----------] 10 tests from ExpfitTest (27 ms total) 57: 57: [----------] 1 test from ManyAutocorrelationTest 57: [ RUN ] ManyAutocorrelationTest.Empty @@ -38810,9 +38846,9 @@ 57: [----------] 1 test from ManyAutocorrelationTest (0 ms total) 57: 57: [----------] Global test environment tear-down -57: [==========] 21 tests from 3 test suites ran. (872 ms total) +57: [==========] 21 tests from 3 test suites ran. (858 ms total) 57: [ PASSED ] 21 tests. -57/92 Test #57: CorrelationsTest .......................... Passed 0.89 sec +57/92 Test #57: CorrelationsTest .......................... Passed 0.87 sec test 58 Start 58: AnalysisDataUnitTests @@ -38847,7 +38883,7 @@ 58: [ OK ] AnalysisDataCommonTest/0.CanAddModuleAfterStoredData (0 ms) 58: [ RUN ] AnalysisDataCommonTest/0.LimitedStorageWorks 58: [ OK ] AnalysisDataCommonTest/0.LimitedStorageWorks (0 ms) -58: [----------] 8 tests from AnalysisDataCommonTest/0 (1 ms total) +58: [----------] 8 tests from AnalysisDataCommonTest/0 (2 ms total) 58: 58: [----------] 8 tests from AnalysisDataCommonTest/1, where TypeParam = gmx::test::(anonymous namespace)::DataSetsInputData 58: [ RUN ] AnalysisDataCommonTest/1.CallsModuleCorrectly @@ -38919,7 +38955,7 @@ 58: 58: [----------] 6 tests from AverageModuleTest 58: [ RUN ] AverageModuleTest.BasicTest -58: [ OK ] AverageModuleTest.BasicTest (0 ms) +58: [ OK ] AverageModuleTest.BasicTest (19 ms) 58: [ RUN ] AverageModuleTest.HandlesMultipointData 58: [ OK ] AverageModuleTest.HandlesMultipointData (0 ms) 58: [ RUN ] AverageModuleTest.HandlesMultipleDataSets @@ -38930,14 +38966,14 @@ 58: [ OK ] AverageModuleTest.CanCustomizeXAxis (0 ms) 58: [ RUN ] AverageModuleTest.CanCustomizeNonUniformXAxis 58: [ OK ] AverageModuleTest.CanCustomizeNonUniformXAxis (0 ms) -58: [----------] 6 tests from AverageModuleTest (2 ms total) +58: [----------] 6 tests from AverageModuleTest (21 ms total) 58: 58: [----------] 2 tests from FrameAverageModuleTest 58: [ RUN ] FrameAverageModuleTest.BasicTest 58: [ OK ] FrameAverageModuleTest.BasicTest (0 ms) 58: [ RUN ] FrameAverageModuleTest.HandlesMultipleDataSets 58: [ OK ] FrameAverageModuleTest.HandlesMultipleDataSets (0 ms) -58: [----------] 2 tests from FrameAverageModuleTest (0 ms total) +58: [----------] 2 tests from FrameAverageModuleTest (1 ms total) 58: 58: [----------] 7 tests from AnalysisHistogramSettingsTest 58: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromBins @@ -39002,9 +39038,9 @@ 58: [----------] 3 tests from LifetimeModuleTest (1 ms total) 58: 58: [----------] Global test environment tear-down -58: [==========] 69 tests from 14 test suites ran. (20 ms total) +58: [==========] 69 tests from 14 test suites ran. (40 ms total) 58: [ PASSED ] 69 tests. -58/92 Test #58: AnalysisDataUnitTests ..................... Passed 0.03 sec +58/92 Test #58: AnalysisDataUnitTests ..................... Passed 0.09 sec test 59 Start 59: CoordinateIOTests @@ -39025,8 +39061,8 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (61 ms) -59: [----------] 1 test from OutputSelectorDeathTest (61 ms total) +59: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (4 ms) +59: [----------] 1 test from OutputSelectorDeathTest (4 ms total) 59: 59: [----------] 5 tests from TrajectoryFrameWriterTest 59: [ RUN ] TrajectoryFrameWriterTest.RejectsWrongFiletype @@ -39089,7 +39125,7 @@ 59: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (2 ms) 59: [ RUN ] TrajectoryFrameWriterTest.TNGOutputWorks 59: [ OK ] TrajectoryFrameWriterTest.TNGOutputWorks (0 ms) -59: [----------] 5 tests from TrajectoryFrameWriterTest (5 ms total) +59: [----------] 5 tests from TrajectoryFrameWriterTest (7 ms total) 59: 59: [----------] 5 tests from OutputAdapterContainer 59: [ RUN ] OutputAdapterContainer.MakeEmpty @@ -39187,7 +39223,7 @@ 59: using another file format for your input. 59: 59: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (1 ms) -59: [----------] 5 tests from SetAtomsTest (5 ms total) +59: [----------] 5 tests from SetAtomsTest (7 ms total) 59: 59: [----------] 2 tests from SetBothTimeTest 59: [ RUN ] SetBothTimeTest.StartTimeZeroWorks @@ -39281,7 +39317,7 @@ 59: using another file format for your input. 59: 59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (1 ms) -59: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (7 ms total) +59: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (9 ms total) 59: 59: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles 59: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/0 @@ -39320,7 +39356,7 @@ 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (1 ms) -59: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (3 ms total) +59: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (4 ms total) 59: 59: [----------] 3 tests from ModuleUnSupported/SetAtomsUnSupportedFiles 59: [ RUN ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/0 @@ -39420,7 +39456,7 @@ 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (2 ms) -59: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (9 ms total) +59: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (11 ms total) 59: 59: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles 59: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/0 @@ -39459,7 +39495,7 @@ 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/2 (1 ms) -59: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (3 ms total) +59: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (4 ms total) 59: 59: [----------] 3 tests from ModuleUnSupported/SetVelocityUnSupportedFiles 59: [ RUN ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/0 @@ -39595,12 +39631,12 @@ 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/NoOptionalOutput.Works/3 (1 ms) -59: [----------] 4 tests from ModuleSupported/NoOptionalOutput (4 ms total) +59: [----------] 4 tests from ModuleSupported/NoOptionalOutput (5 ms total) 59: 59: [----------] Global test environment tear-down -59: [==========] 67 tests from 20 test suites ran. (108 ms total) +59: [==========] 67 tests from 20 test suites ran. (61 ms total) 59: [ PASSED ] 67 tests. -59/92 Test #59: CoordinateIOTests ......................... Passed 0.12 sec +59/92 Test #59: CoordinateIOTests ......................... Passed 0.08 sec test 60 Start 60: TrajectoryAnalysisUnitTests @@ -39622,7 +39658,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.ComputesSimpleAngles (1 ms) +60: [ OK ] AngleModuleTest.ComputesSimpleAngles (2 ms) 60: [ RUN ] AngleModuleTest.ComputesDihedrals 60: Analyzed topology coordinates 60: @@ -39687,7 +39723,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles (35 ms) +60: [ OK ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles (1 ms) 60: [ RUN ] AngleModuleTest.ComputesVectorTimeZeroAngles 60: Reading frames from gro file 'Test system for different angles', 33 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -39702,7 +39738,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (46 ms) +60: [ OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (130 ms) 60: [ RUN ] AngleModuleTest.ComputesMultipleAngles 60: Analyzed topology coordinates 60: @@ -39755,7 +39791,7 @@ 60: using another file format for your input. 60: 60: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (1 ms) -60: [----------] 11 tests from AngleModuleTest (94 ms total) +60: [----------] 11 tests from AngleModuleTest (147 ms total) 60: 60: [----------] 5 tests from ClustsizeTest 60: [ RUN ] ClustsizeTest.NoMolDefaultCutoff @@ -39775,7 +39811,7 @@ 60: Total number of atoms in clusters = 24 60: cmid: 1, cmax: 6, max_size: 6 60: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 -60: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (92 ms) +60: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (1 ms) 60: [ RUN ] ClustsizeTest.MolDefaultCutoff 60: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -39784,7 +39820,7 @@ 60: Total number of atoms in clusters = 8 60: cmid: 2, cmax: 4, max_size: 2 60: 50%100%cmid: 2, cmax: 6, max_size: 2 -60: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (126 ms) +60: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (94 ms) 60: [ RUN ] ClustsizeTest.MolShortCutoff 60: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -39793,7 +39829,7 @@ 60: Total number of atoms in clusters = 8 60: cmid: 1, cmax: 6, max_size: 2 60: 50%100%cmid: 2, cmax: 6, max_size: 2 -60: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (68 ms) +60: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (61 ms) 60: [ RUN ] ClustsizeTest.MolCSize 60: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -39802,8 +39838,8 @@ 60: Total number of atoms in clusters = 8 60: cmid: 2, cmax: 4, max_size: 2 60: 50%100%cmid: 2, cmax: 6, max_size: 2 -60: 50%100%[ OK ] ClustsizeTest.MolCSize (113 ms) -60: [----------] 5 tests from ClustsizeTest (402 ms total) +60: 50%100%[ OK ] ClustsizeTest.MolCSize (34 ms) +60: [----------] 5 tests from ClustsizeTest (193 ms total) 60: 60: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest 60: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp @@ -39838,7 +39874,7 @@ 60: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (1 ms) 60: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory 60: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory (0 ms) -60: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (3 ms total) +60: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (4 ms total) 60: 60: [----------] 4 tests from ConvertTrjModuleTest 60: [ RUN ] ConvertTrjModuleTest.WritesNormalOutput @@ -39846,13 +39882,13 @@ 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading frame 0 time 0.000 Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 -60: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (5 ms) +60: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (37 ms) 60: [ RUN ] ConvertTrjModuleTest.WritesAtomSubset 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading frame 0 time 0.000 Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 -60: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (4 ms) +60: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (23 ms) 60: [ RUN ] ConvertTrjModuleTest.WorksWithAtomAdding 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -39867,7 +39903,7 @@ 60: Reading frame 1 time 0.000 Last frame 1 time 0.000 60: Analyzed 2 frames, last time 0.000 60: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (1 ms) -60: [----------] 4 tests from ConvertTrjModuleTest (12 ms total) +60: [----------] 4 tests from ConvertTrjModuleTest (64 ms total) 60: 60: [----------] 6 tests from DistanceModuleTest 60: [ RUN ] DistanceModuleTest.ComputesDistances @@ -39941,7 +39977,7 @@ 60: Number of samples: 2 60: Average distance: 1.00000 nm 60: Standard deviation: 0.00000 nm -60: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (3 ms) +60: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (4 ms) 60: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices 60: Analyzed topology coordinates 60: @@ -39975,8 +40011,8 @@ 60: Number of samples: 10 60: Average distance: 1.82913 nm 60: Standard deviation: 0.78478 nm -60: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (3 ms) -60: [----------] 6 tests from DistanceModuleTest (15 ms total) +60: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (4 ms) +60: [----------] 6 tests from DistanceModuleTest (19 ms total) 60: 60: [----------] 2 tests from ExtractClusterModuleTest 60: [ RUN ] ExtractClusterModuleTest.WorksWithAllAtoms @@ -39989,7 +40025,7 @@ 60: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 60: Analyzed 26 frames, last time 0.050 60: There are 8 clusters containing 26 structures, highest framenr is 25 -60: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (1 ms) +60: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (2 ms) 60: [----------] 2 tests from ExtractClusterModuleTest (4 ms total) 60: 60: [----------] 2 tests from FreeVolumeModuleTest @@ -40059,7 +40095,7 @@ 60: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 60: Molecular van der Waals volume assuming homogeneity: 0.1256 +/- 0.0000 nm^3 60: Fractional free volume 0.194 +/- 0.000 -60: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (45 ms) +60: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (47 ms) 60: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolumeSelection 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) @@ -40116,8 +40152,8 @@ 60: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 60: Molecular van der Waals volume assuming homogeneity: 0.1247 +/- 0.0000 nm^3 60: Fractional free volume 0.200 +/- 0.000 -60: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (45 ms) -60: [----------] 2 tests from FreeVolumeModuleTest (91 ms total) +60: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (49 ms) +60: [----------] 2 tests from FreeVolumeModuleTest (96 ms total) 60: 60: [----------] 13 tests from MsdModuleTest 60: [ RUN ] MsdModuleTest.threeDimensionalDiffusion @@ -40133,7 +40169,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] MsdModuleTest.threeDimensionalDiffusion (1 ms) +60: [ OK ] MsdModuleTest.threeDimensionalDiffusion (5 ms) 60: [ RUN ] MsdModuleTest.twoDimensionalDiffusion 60: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 60: Analyzed 10 frames, last time 9.000 @@ -40215,7 +40251,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to 2095049215 +60: Setting the LD random seed to 1056168859 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40244,7 +40280,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.multipleGroupsWork (16 ms) +60: [ OK ] MsdModuleTest.multipleGroupsWork (18 ms) 60: [ RUN ] MsdModuleTest.subPicosecondTrajectoryWorks 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_subPicosecondTrajectoryWorks.mdp]: @@ -40284,7 +40320,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 0.200 Reading frame 3 time 0.300 Reading frame 4 time 0.400 Reading frame 5 time 0.500 Reading frame 6 time 0.600 Reading frame 7 time 0.700 Reading frame 8 time 0.800 Reading frame 9 time 0.900 Reading frame 10 time 1.000 Reading frame 11 time 1.100 Reading frame 12 time 1.200 Reading frame 13 time 1.300 Reading frame 14 time 1.400 Reading frame 15 time 1.500 Reading frame 16 time 1.600 Reading frame 17 time 1.700 Reading frame 18 time 1.800 Reading frame 19 time 1.900 Reading frame 20 time 2.000 Last frame 20 time 2.000 60: Analyzed 21 frames, last time 2.000 -60: Setting the LD random seed to -1879835745 +60: Setting the LD random seed to -549486601 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40313,7 +40349,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.subPicosecondTrajectoryWorks (22 ms) +60: [ OK ] MsdModuleTest.subPicosecondTrajectoryWorks (74 ms) 60: [ RUN ] MsdModuleTest.trestartLessThanDt 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.mdp]: @@ -40349,7 +40385,7 @@ 60: There were 5 NOTEs 60: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to 2053076951 +60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -1086984483 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40378,7 +40414,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.trestartLessThanDt (85 ms) +60: [ OK ] MsdModuleTest.trestartLessThanDt (15 ms) 60: [ RUN ] MsdModuleTest.trestartGreaterThanDt 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.mdp]: @@ -40416,7 +40452,7 @@ 60: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -1130523 +60: Setting the LD random seed to 1782480583 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40445,7 +40481,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.trestartGreaterThanDt (58 ms) +60: [ OK ] MsdModuleTest.trestartGreaterThanDt (16 ms) 60: [ RUN ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.mdp]: @@ -40481,7 +40517,7 @@ 60: There were 5 NOTEs 60: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -1881243713 +60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -1107886213 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40510,7 +40546,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt (107 ms) +60: [ OK ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt (163 ms) 60: [ RUN ] MsdModuleTest.molTest 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.mdp]: @@ -40548,7 +40584,7 @@ 60: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to 2104024570 +60: Setting the LD random seed to -1308639235 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40617,7 +40653,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -1146366353 +60: Setting the LD random seed to -271868109 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40646,7 +40682,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.beginFit (143 ms) +60: [ OK ] MsdModuleTest.beginFit (21 ms) 60: [ RUN ] MsdModuleTest.endFit 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.mdp]: @@ -40686,7 +40722,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to 1610444759 +60: Setting the LD random seed to -539527186 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40715,7 +40751,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.endFit (117 ms) +60: [ OK ] MsdModuleTest.endFit (17 ms) 60: [ RUN ] MsdModuleTest.notEnoughPointsForFitErrorEstimate 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_notEnoughPointsForFitErrorEstimate.mdp]: @@ -40758,7 +40794,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -5376265 +60: Setting the LD random seed to 1568132285 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40787,8 +40823,8 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (226 ms) -60: [----------] 13 tests from MsdModuleTest (831 ms total) +60: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (147 ms) +60: [----------] 13 tests from MsdModuleTest (530 ms total) 60: 60: [----------] 9 tests from PairDistanceModuleTest 60: [ RUN ] PairDistanceModuleTest.ComputesAllDistances @@ -40803,7 +40839,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] PairDistanceModuleTest.ComputesAllDistances (1 ms) +60: [ OK ] PairDistanceModuleTest.ComputesAllDistances (2 ms) 60: [ RUN ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff 60: Analyzed topology coordinates 60: @@ -40908,7 +40944,7 @@ 60: using another file format for your input. 60: 60: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (1 ms) -60: [----------] 9 tests from PairDistanceModuleTest (12 ms total) +60: [----------] 9 tests from PairDistanceModuleTest (16 ms total) 60: 60: [----------] 5 tests from RdfModuleTest 60: [ RUN ] RdfModuleTest.BasicTest @@ -40923,12 +40959,12 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] RdfModuleTest.BasicTest (11 ms) +60: [ OK ] RdfModuleTest.BasicTest (12 ms) 60: [ RUN ] RdfModuleTest.SelectionsSolelyFromIndexFileWork 60: Reading frames from gro file '216H2O,WATJP01,SPC216,SPC-MODEL,300K,BOX(M)=1.86206NM,WFVG,MAR. 1984', 648 atoms. 60: Reading frame 0 time 0.000 Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 -60: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (9 ms) +60: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (10 ms) 60: [ RUN ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork 60: Analyzed topology coordinates 60: @@ -40941,7 +40977,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (11 ms) +60: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (36 ms) 60: [ RUN ] RdfModuleTest.CalculatesSurf 60: Analyzed topology coordinates 60: @@ -40967,8 +41003,8 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] RdfModuleTest.CalculatesXY (18 ms) -60: [----------] 5 tests from RdfModuleTest (56 ms total) +60: [ OK ] RdfModuleTest.CalculatesXY (27 ms) +60: [----------] 5 tests from RdfModuleTest (92 ms total) 60: 60: [----------] 5 tests from SasaModuleTest 60: [ RUN ] SasaModuleTest.BasicTest @@ -41014,7 +41050,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates -60: [ OK ] SasaModuleTest.BasicTest (5 ms) +60: [ OK ] SasaModuleTest.BasicTest (8 ms) 60: [ RUN ] SasaModuleTest.HandlesSelectedResidues 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -41058,7 +41094,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates -60: [ OK ] SasaModuleTest.HandlesSelectedResidues (3 ms) +60: [ OK ] SasaModuleTest.HandlesSelectedResidues (4 ms) 60: [ RUN ] SasaModuleTest.WritesConnollySurfaceWithSolute 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -41102,7 +41138,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates -60: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (2 ms) +60: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (5 ms) 60: [ RUN ] SasaModuleTest.HandlesDynamicOutputGroup 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -41146,7 +41182,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates -60: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (4 ms) +60: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (9 ms) 60: [ RUN ] SasaModuleTest.HandlesDynamicCalculationGroup 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -41190,8 +41226,8 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates -60: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (4 ms) -60: [----------] 5 tests from SasaModuleTest (21 ms total) +60: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (7 ms) +60: [----------] 5 tests from SasaModuleTest (36 ms total) 60: 60: [----------] 8 tests from SelectModuleTest 60: [ RUN ] SelectModuleTest.BasicTest @@ -41208,7 +41244,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] SelectModuleTest.BasicTest (2 ms) +60: [ OK ] SelectModuleTest.BasicTest (6 ms) 60: [ RUN ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -41223,7 +41259,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput (1 ms) +60: [ OK ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput (5 ms) 60: [ RUN ] SelectModuleTest.HandlesPDBOutputWithPDBInput 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -41238,7 +41274,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] SelectModuleTest.HandlesPDBOutputWithPDBInput (1 ms) +60: [ OK ] SelectModuleTest.HandlesPDBOutputWithPDBInput (2 ms) 60: [ RUN ] SelectModuleTest.HandlesMaxPDBOutput 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -41253,7 +41289,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] SelectModuleTest.HandlesMaxPDBOutput (1 ms) +60: [ OK ] SelectModuleTest.HandlesMaxPDBOutput (7 ms) 60: [ RUN ] SelectModuleTest.HandlesSelectedPDBOutput 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -41268,7 +41304,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] SelectModuleTest.HandlesSelectedPDBOutput (1 ms) +60: [ OK ] SelectModuleTest.HandlesSelectedPDBOutput (2 ms) 60: [ RUN ] SelectModuleTest.NormalizesSizes 60: Analyzed topology coordinates 60: @@ -41281,7 +41317,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] SelectModuleTest.NormalizesSizes (1 ms) +60: [ OK ] SelectModuleTest.NormalizesSizes (2 ms) 60: [ RUN ] SelectModuleTest.WritesResidueNumbers 60: Analyzed topology coordinates 60: @@ -41294,7 +41330,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] SelectModuleTest.WritesResidueNumbers (1 ms) +60: [ OK ] SelectModuleTest.WritesResidueNumbers (3 ms) 60: [ RUN ] SelectModuleTest.WritesResidueIndices 60: Analyzed topology coordinates 60: @@ -41308,7 +41344,7 @@ 60: using another file format for your input. 60: 60: [ OK ] SelectModuleTest.WritesResidueIndices (1 ms) -60: [----------] 8 tests from SelectModuleTest (13 ms total) +60: [----------] 8 tests from SelectModuleTest (33 ms total) 60: 60: [----------] 10 tests from SurfaceAreaTest 60: [ RUN ] SurfaceAreaTest.ComputesSinglePoint @@ -41320,7 +41356,7 @@ 60: [ RUN ] SurfaceAreaTest.SurfacePoints12 60: [ OK ] SurfaceAreaTest.SurfacePoints12 (0 ms) 60: [ RUN ] SurfaceAreaTest.SurfacePoints32 -60: [ OK ] SurfaceAreaTest.SurfacePoints32 (0 ms) +60: [ OK ] SurfaceAreaTest.SurfacePoints32 (1 ms) 60: [ RUN ] SurfaceAreaTest.SurfacePoints42 60: [ OK ] SurfaceAreaTest.SurfacePoints42 (0 ms) 60: [ RUN ] SurfaceAreaTest.SurfacePoints122 @@ -41328,10 +41364,10 @@ 60: [ RUN ] SurfaceAreaTest.Computes100Points 60: [ OK ] SurfaceAreaTest.Computes100Points (0 ms) 60: [ RUN ] SurfaceAreaTest.Computes100PointsWithRectangularPBC -60: [ OK ] SurfaceAreaTest.Computes100PointsWithRectangularPBC (1 ms) +60: [ OK ] SurfaceAreaTest.Computes100PointsWithRectangularPBC (2 ms) 60: [ RUN ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC -60: [ OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (1 ms) -60: [----------] 10 tests from SurfaceAreaTest (6 ms total) +60: [ OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (4 ms) +60: [----------] 10 tests from SurfaceAreaTest (11 ms total) 60: 60: [----------] 4 tests from TopologyInformation 60: [ RUN ] TopologyInformation.CantWorkWithoutReadingAFile @@ -41393,7 +41429,7 @@ 60: There were 4 NOTEs 60: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -60: Setting the LD random seed to -11239944 +60: Setting the LD random seed to -42538233 60: 60: Generated 330891 of the 330891 non-bonded parameter combinations 60: @@ -41407,8 +41443,8 @@ 60: Analysing Protein... 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (863 ms) -60: [----------] 4 tests from TopologyInformation (865 ms total) +60: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (277 ms) +60: [----------] 4 tests from TopologyInformation (281 ms total) 60: 60: [----------] 4 tests from TrajectoryModuleTest 60: [ RUN ] TrajectoryModuleTest.BasicTest @@ -41440,7 +41476,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] TrajectoryModuleTest.PlotsXOnly (168 ms) +60: [ OK ] TrajectoryModuleTest.PlotsXOnly (12 ms) 60: [ RUN ] TrajectoryModuleTest.HandlesNoVelocities 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -41455,7 +41491,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] TrajectoryModuleTest.HandlesNoVelocities (1 ms) +60: [ OK ] TrajectoryModuleTest.HandlesNoVelocities (2 ms) 60: [ RUN ] TrajectoryModuleTest.HandlesNoForces 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -41470,8 +41506,8 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] TrajectoryModuleTest.HandlesNoForces (130 ms) -60: [----------] 4 tests from TrajectoryModuleTest (303 ms total) +60: [ OK ] TrajectoryModuleTest.HandlesNoForces (1 ms) +60: [----------] 4 tests from TrajectoryModuleTest (19 ms total) 60: 60: [----------] 5 tests from UnionFinderTest 60: [ RUN ] UnionFinderTest.WorksEmpty @@ -41524,7 +41560,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/0 (15 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/0 (26 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/1 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41557,7 +41593,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/1 (84 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/1 (83 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/2 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41590,7 +41626,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/2 (81 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/2 (16 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/3 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41623,7 +41659,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/3 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/3 (16 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/4 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41656,7 +41692,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/4 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/4 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/5 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41689,7 +41725,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/5 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/5 (16 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/6 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41722,7 +41758,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/6 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/6 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/7 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41755,7 +41791,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/7 (32 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/7 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/8 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41788,7 +41824,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/8 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/8 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/9 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41854,7 +41890,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/10 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/10 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/11 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41920,7 +41956,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/12 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/12 (35 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/13 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41953,7 +41989,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/13 (166 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/13 (46 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/14 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41986,7 +42022,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/14 (172 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/14 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/15 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42019,7 +42055,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/15 (16 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/15 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/16 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42052,7 +42088,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/16 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/16 (18 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/17 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42085,7 +42121,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/17 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/17 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/18 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42184,7 +42220,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/20 (101 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/20 (23 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/21 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42217,7 +42253,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/21 (62 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/21 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/22 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42250,7 +42286,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/22 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/22 (45 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/23 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42283,7 +42319,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/23 (15 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/23 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/24 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42349,7 +42385,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/25 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/25 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/26 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42415,7 +42451,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/27 (17 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/27 (26 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/28 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42448,7 +42484,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/28 (15 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/28 (29 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/29 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42481,7 +42517,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/29 (15 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/29 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/30 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42514,7 +42550,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/30 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/30 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/31 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42547,7 +42583,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/31 (16 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/31 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/32 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42580,7 +42616,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/32 (15 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/32 (21 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/33 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42613,7 +42649,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/33 (21 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/33 (23 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/34 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42646,7 +42682,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/34 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/34 (24 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/35 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42679,7 +42715,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/35 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/35 (22 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/36 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42712,7 +42748,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/36 (17 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/36 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/37 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42745,7 +42781,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/37 (15 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/37 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/38 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42778,7 +42814,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/38 (16 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/38 (33 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/39 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42811,7 +42847,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/39 (17 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/39 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/40 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42844,7 +42880,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/40 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/40 (21 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/41 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42943,7 +42979,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/43 (15 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/43 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/44 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42976,7 +43012,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/44 (15 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/44 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/45 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43042,7 +43078,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/46 (20 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/46 (54 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/47 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43075,7 +43111,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/47 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/47 (79 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/48 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43108,7 +43144,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/48 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/48 (37 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/49 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43141,7 +43177,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/49 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/49 (47 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/50 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43174,7 +43210,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/50 (15 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/50 (54 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/51 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43240,7 +43276,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/52 (15 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/52 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/53 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43273,7 +43309,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/53 (15 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/53 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/54 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43306,7 +43342,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/54 (15 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/54 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/55 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43339,7 +43375,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/55 (40 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/55 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/56 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43372,7 +43408,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/56 (81 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/56 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/57 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43405,7 +43441,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/57 (24 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/57 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/58 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43438,7 +43474,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/58 (18 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/58 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/59 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43471,7 +43507,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/59 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/59 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/60 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43504,7 +43540,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/60 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/60 (127 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/61 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43570,7 +43606,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/62 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/62 (131 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/63 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43603,7 +43639,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/63 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/63 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/64 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43636,7 +43672,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/64 (19 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/64 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/65 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43669,7 +43705,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/65 (16 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/65 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/66 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43702,7 +43738,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/66 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/66 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/67 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43735,7 +43771,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/67 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/67 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/68 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43768,7 +43804,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/68 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/68 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/69 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43834,7 +43870,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/70 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/70 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/71 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43867,7 +43903,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/71 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/71 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/72 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43900,7 +43936,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/72 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/72 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/73 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43933,7 +43969,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/73 (15 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/73 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/74 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43966,7 +44002,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/74 (16 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/74 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/75 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43999,7 +44035,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/75 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/75 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/76 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44032,7 +44068,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/76 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/76 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/77 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44065,7 +44101,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/77 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/77 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/78 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44131,7 +44167,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/79 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/79 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/80 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44197,7 +44233,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/81 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/81 (20 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/82 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44230,7 +44266,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/82 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/82 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/83 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44263,7 +44299,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/83 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/83 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/84 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44296,7 +44332,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/84 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/84 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/85 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44329,7 +44365,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/85 (16 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/85 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/86 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44395,7 +44431,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/87 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/87 (93 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/88 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44428,7 +44464,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/88 (44 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/88 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/89 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44461,7 +44497,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/89 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/89 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/90 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44494,7 +44530,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/90 (35 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/90 (235 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/91 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44527,7 +44563,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/91 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/91 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/92 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44560,7 +44596,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/92 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/92 (324 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/93 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44593,7 +44629,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/93 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/93 (202 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/94 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44626,7 +44662,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/94 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/94 (20 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/95 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44659,7 +44695,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/95 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/95 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/96 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44692,7 +44728,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/96 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/96 (20 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/97 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44725,7 +44761,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/97 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/97 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/98 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44758,7 +44794,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/98 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/98 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/99 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44791,7 +44827,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/99 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/99 (42 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/100 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44857,7 +44893,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/101 (15 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/101 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/102 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44890,7 +44926,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/102 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/102 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/103 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44956,7 +44992,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/104 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/104 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/105 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44989,7 +45025,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/105 (16 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/105 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/106 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45022,7 +45058,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/106 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/106 (143 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/107 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45055,7 +45091,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/107 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/107 (384 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/108 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45088,7 +45124,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/108 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/108 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/109 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45154,7 +45190,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/110 (16 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/110 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/111 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45187,7 +45223,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/111 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/111 (121 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/112 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45220,7 +45256,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/112 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/112 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/113 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45286,7 +45322,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/114 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/114 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/115 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45418,7 +45454,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/118 (19 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/118 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/119 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45451,7 +45487,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/119 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/119 (126 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/120 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45484,7 +45520,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/120 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/120 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/121 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45517,7 +45553,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/121 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/121 (40 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/122 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45550,7 +45586,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/122 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/122 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/123 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45583,7 +45619,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/123 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/123 (50 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/124 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45616,7 +45652,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/124 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/124 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/125 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45715,7 +45751,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/127 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/127 (36 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/128 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -45748,7 +45784,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/128 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/128 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/129 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -45781,7 +45817,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/129 (22 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/129 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/130 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -45847,7 +45883,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/131 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/131 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/132 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -45880,7 +45916,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/132 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/132 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/133 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -45913,7 +45949,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/133 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/133 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/134 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -45946,7 +45982,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/134 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/134 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/135 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -45979,7 +46015,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/135 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/135 (42 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/136 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46045,7 +46081,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/137 (49 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/137 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/138 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46078,7 +46114,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/138 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/138 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/139 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46111,7 +46147,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/139 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/139 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/140 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46144,7 +46180,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/140 (48 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/140 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/141 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46177,7 +46213,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/141 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/141 (87 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/142 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46210,7 +46246,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/142 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/142 (72 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/143 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46243,7 +46279,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/143 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/143 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/144 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46276,7 +46312,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/144 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/144 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/145 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46309,7 +46345,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/145 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/145 (93 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/146 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46342,7 +46378,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/146 (21 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/146 (171 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/147 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46441,7 +46477,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/149 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/149 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/150 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46474,7 +46510,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/150 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/150 (179 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/151 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46507,7 +46543,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/151 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/151 (120 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/152 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46540,7 +46576,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/152 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/152 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/153 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46573,7 +46609,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/153 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/153 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/154 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46606,7 +46642,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/154 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/154 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/155 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46639,7 +46675,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/155 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/155 (124 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/156 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46672,7 +46708,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/156 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/156 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/157 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46705,7 +46741,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/157 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/157 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/158 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46738,7 +46774,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/158 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/158 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/159 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46771,7 +46807,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/159 (16 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/159 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/160 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46804,7 +46840,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/160 (18 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/160 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/161 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46837,7 +46873,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/161 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/161 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/162 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46870,7 +46906,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/162 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/162 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/163 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46903,7 +46939,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/163 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/163 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/164 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46936,7 +46972,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/164 (52 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/164 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/165 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46969,7 +47005,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/165 (37 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/165 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/166 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47002,7 +47038,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/166 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/166 (21 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/167 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47035,7 +47071,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/167 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/167 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/168 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47101,7 +47137,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/169 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/169 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/170 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47134,7 +47170,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/170 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/170 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/171 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47167,7 +47203,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/171 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/171 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/172 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47200,7 +47236,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/172 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/172 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/173 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47233,7 +47269,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/173 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/173 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/174 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47266,7 +47302,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/174 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/174 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/175 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47299,7 +47335,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/175 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/175 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/176 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47332,7 +47368,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/176 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/176 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/177 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47365,7 +47401,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/177 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/177 (126 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/178 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47398,7 +47434,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/178 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/178 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/179 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47431,7 +47467,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/179 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/179 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/180 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47464,7 +47500,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/180 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/180 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/181 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47497,7 +47533,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/181 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/181 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/182 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47530,7 +47566,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/182 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/182 (25 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/183 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47563,7 +47599,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/183 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/183 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/184 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47596,7 +47632,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/184 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/184 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/185 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47629,7 +47665,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/185 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/185 (22 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/186 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47662,7 +47698,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/186 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/186 (28 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/187 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47695,7 +47731,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/187 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/187 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/188 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47794,7 +47830,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/190 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/190 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/191 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47827,8 +47863,8 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/191 (9 ms) -60: [----------] 192 tests from MoleculeTests/DsspModuleTest (3492 ms total) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/191 (17 ms) +60: [----------] 192 tests from MoleculeTests/DsspModuleTest (5825 ms total) 60: 60: [----------] 3 tests from GyrateTests/GyrateModuleTest 60: [ RUN ] GyrateTests/GyrateModuleTest.Works/0 @@ -47836,20 +47872,20 @@ 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 -60: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (4 ms) +60: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (15 ms) 60: [ RUN ] GyrateTests/GyrateModuleTest.Works/1 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 -60: [ OK ] GyrateTests/GyrateModuleTest.Works/1 (4 ms) +60: [ OK ] GyrateTests/GyrateModuleTest.Works/1 (8 ms) 60: [ RUN ] GyrateTests/GyrateModuleTest.Works/2 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 -60: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (4 ms) -60: [----------] 3 tests from GyrateTests/GyrateModuleTest (13 ms total) +60: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (7 ms) +60: [----------] 3 tests from GyrateTests/GyrateModuleTest (31 ms total) 60: 60: [----------] 96 tests from HBondTests/HbondModuleTest 60: [ RUN ] HBondTests/HbondModuleTest.Works/0 @@ -47869,7 +47905,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/0 (8 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/0 (16 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/1 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -47887,7 +47923,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/1 (9 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/1 (10 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/2 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -47905,7 +47941,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/2 (8 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/2 (11 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/3 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -47923,7 +47959,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/3 (8 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/3 (15 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/4 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -47941,7 +47977,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/4 (8 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/4 (18 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/5 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -47959,7 +47995,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/5 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/5 (25 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/6 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -47977,7 +48013,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/6 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/6 (15 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/7 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -47995,7 +48031,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/7 (9 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/7 (13 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/8 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48013,7 +48049,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/8 (8 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/8 (15 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/9 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48031,7 +48067,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/9 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/9 (15 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/10 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48049,7 +48085,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/10 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/10 (12 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/11 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48067,7 +48103,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/11 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/11 (14 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/12 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48085,7 +48121,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/12 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/12 (14 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/13 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48103,7 +48139,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/13 (8 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/13 (13 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/14 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48121,7 +48157,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/14 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/14 (13 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/15 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48139,7 +48175,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/15 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/15 (13 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/16 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48157,7 +48193,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/16 (10 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/16 (15 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/17 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48175,7 +48211,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/17 (8 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/17 (12 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/18 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48193,7 +48229,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/18 (18 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/18 (13 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/19 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48211,7 +48247,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/19 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/19 (21 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/20 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48229,7 +48265,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/20 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/20 (41 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/21 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48247,7 +48283,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/21 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/21 (28 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/22 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48265,7 +48301,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/22 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/22 (46 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/23 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48283,7 +48319,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/23 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/23 (54 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/24 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48301,7 +48337,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/24 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/24 (116 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/25 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48319,7 +48355,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/25 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/25 (39 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/26 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48337,7 +48373,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/26 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/26 (20 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/27 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48355,7 +48391,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/27 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/27 (22 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/28 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48373,7 +48409,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/28 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/28 (39 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/29 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48391,7 +48427,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/29 (22 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/29 (17 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/30 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48409,7 +48445,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/30 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/30 (20 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/31 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48427,7 +48463,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/31 (9 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/31 (48 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/32 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48446,7 +48482,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/32 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/32 (67 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/33 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48465,7 +48501,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/33 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/33 (85 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/34 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48484,7 +48520,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/34 (31 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/34 (67 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/35 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48503,7 +48539,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/35 (31 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/35 (64 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/36 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48522,7 +48558,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/36 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/36 (67 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/37 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48541,7 +48577,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/37 (32 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/37 (54 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/38 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48560,7 +48596,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/38 (32 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/38 (64 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/39 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48579,7 +48615,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/39 (30 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/39 (64 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/40 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48598,7 +48634,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/40 (55 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/40 (77 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/41 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48636,7 +48672,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/42 (34 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/42 (74 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/43 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48655,7 +48691,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/43 (41 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/43 (69 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/44 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48674,7 +48710,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/44 (38 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/44 (79 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/45 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48693,7 +48729,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/45 (34 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/45 (64 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/46 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48712,7 +48748,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/46 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/46 (69 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/47 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48731,7 +48767,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/47 (48 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/47 (55 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/48 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48751,7 +48787,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/48 (43 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/48 (75 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/49 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48771,7 +48807,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/49 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/49 (107 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/50 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48791,7 +48827,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/50 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/50 (82 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/51 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48811,7 +48847,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/51 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/51 (63 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/52 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48831,7 +48867,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/52 (61 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/52 (80 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/53 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48851,7 +48887,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/53 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/53 (146 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/54 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48871,7 +48907,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/54 (40 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/54 (138 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/55 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48891,7 +48927,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/55 (39 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/55 (78 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/56 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48911,7 +48947,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/56 (44 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/56 (60 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/57 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48931,7 +48967,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/57 (40 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/57 (70 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/58 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48951,7 +48987,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/58 (56 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/58 (85 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/59 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48971,7 +49007,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/59 (34 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/59 (55 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/60 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48991,7 +49027,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/60 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/60 (63 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/61 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49011,7 +49047,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/61 (32 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/61 (80 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/62 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49031,7 +49067,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/62 (34 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/62 (54 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/63 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49051,7 +49087,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/63 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/63 (60 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/64 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49069,7 +49105,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/64 (38 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/64 (54 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/65 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49087,7 +49123,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/65 (34 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/65 (52 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/66 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49105,7 +49141,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/66 (34 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/66 (45 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/67 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49123,7 +49159,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/67 (61 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/67 (48 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/68 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49141,7 +49177,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/68 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/68 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/69 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49159,7 +49195,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/69 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/69 (102 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/70 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49177,7 +49213,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/70 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/70 (140 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/71 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49195,7 +49231,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/71 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/71 (61 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/72 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49213,7 +49249,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/72 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/72 (63 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/73 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49231,7 +49267,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/73 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/73 (67 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/74 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49249,7 +49285,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/74 (125 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/74 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/75 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49267,7 +49303,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/75 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/75 (42 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/76 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49285,7 +49321,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/76 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/76 (54 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/77 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49303,7 +49339,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/77 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/77 (46 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/78 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49321,7 +49357,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/78 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/78 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/79 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49339,7 +49375,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/79 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/79 (58 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/80 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49357,7 +49393,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/80 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/80 (78 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/81 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49375,7 +49411,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/81 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/81 (46 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/82 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49393,7 +49429,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/82 (44 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/82 (48 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/83 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49411,7 +49447,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/83 (47 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/83 (33 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/84 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49429,7 +49465,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/84 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/84 (34 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/85 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49447,7 +49483,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/85 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/85 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/86 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49465,7 +49501,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/86 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/86 (35 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/87 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49483,7 +49519,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/87 (39 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/87 (35 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/88 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49501,7 +49537,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/88 (38 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/88 (42 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/89 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49519,7 +49555,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/89 (34 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/89 (43 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/90 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49537,7 +49573,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/90 (56 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/90 (48 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/91 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49555,7 +49591,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/91 (34 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/91 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/92 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49591,7 +49627,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/93 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/93 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/94 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49627,8 +49663,8 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/95 (33 ms) -60: [----------] 96 tests from HBondTests/HbondModuleTest (3125 ms total) +60: [ OK ] HBondTests/HbondModuleTest.Works/95 (36 ms) +60: [----------] 96 tests from HBondTests/HbondModuleTest (5374 ms total) 60: 60: [----------] 4 tests from MoleculeTests/ScatteringModule 60: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/0 @@ -49654,7 +49690,7 @@ 60: DOI: 10.1134/S1027451013060372 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (8 ms) +60: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (6 ms) 60: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/1 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 60: Last frame 0 time 0.000 @@ -49686,7 +49722,7 @@ 60: DOI: 10.1107/S0567739468000550 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (192 ms) +60: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (188 ms) 60: [ RUN ] MoleculeTests/ScatteringModule.MCMode/0 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 60: Last frame 0 time 0.000 @@ -49710,7 +49746,7 @@ 60: DOI: 10.1134/S1027451013060372 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/ScatteringModule.MCMode/0 (6 ms) +60: [ OK ] MoleculeTests/ScatteringModule.MCMode/0 (5 ms) 60: [ RUN ] MoleculeTests/ScatteringModule.MCMode/1 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 60: Last frame 0 time 0.000 @@ -49742,13 +49778,13 @@ 60: DOI: 10.1107/S0567739468000550 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (44 ms) -60: [----------] 4 tests from MoleculeTests/ScatteringModule (253 ms total) +60: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (42 ms) +60: [----------] 4 tests from MoleculeTests/ScatteringModule (244 ms total) 60: 60: [----------] Global test environment tear-down -60: [==========] 393 tests from 21 test suites ran. (9620 ms total) +60: [==========] 393 tests from 21 test suites ran. (13030 ms total) 60: [ PASSED ] 393 tests. -60/92 Test #60: TrajectoryAnalysisUnitTests ............... Passed 9.64 sec +60/92 Test #60: TrajectoryAnalysisUnitTests ............... Passed 13.05 sec test 61 Start 61: EnergyAnalysisUnitTests @@ -49773,8 +49809,8 @@ 61: 61: 61: Wrote 8 lambda values with 101 samples as 808 dH data blocks to /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/energyanalysis/tests/Testing/Temporary/DhdlTest_ExtractDhdl_dhdl.xvg -61: [ OK ] DhdlTest.ExtractDhdl (5 ms) -61: [----------] 1 test from DhdlTest (5 ms total) +61: [ OK ] DhdlTest.ExtractDhdl (11 ms) +61: [----------] 1 test from DhdlTest (11 ms total) 61: 61: [----------] 1 test from OriresTest 61: [ RUN ] OriresTest.ExtractOrires @@ -49785,8 +49821,8 @@ 61: End your selection with 0 61: Selecting all 7 orientation restraints 61: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Reading energy frame 2 time 0.004 Reading energy frame 3 time 0.006 Reading energy frame 4 time 0.008 Reading energy frame 5 time 0.010 Reading energy frame 6 time 0.012 Reading energy frame 7 time 0.014 Reading energy frame 8 time 0.016 Reading energy frame 9 time 0.018 Reading energy frame 10 time 0.020 Last energy frame read 10 time 0.020 -61: [ OK ] OriresTest.ExtractOrires (6 ms) -61: [----------] 1 test from OriresTest (6 ms total) +61: [ OK ] OriresTest.ExtractOrires (22 ms) +61: [----------] 1 test from OriresTest (23 ms total) 61: 61: [----------] 5 tests from EnergyTest 61: [ RUN ] EnergyTest.ExtractEnergy @@ -49817,7 +49853,7 @@ 61: Potential -34142.2 39 228.993 -62.8906 (kJ/mol) 61: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 61: Total Energy -28009.8 39 258.637 -63.1577 (kJ/mol) -61: [ OK ] EnergyTest.ExtractEnergy (2 ms) +61: [ OK ] EnergyTest.ExtractEnergy (1 ms) 61: [ RUN ] EnergyTest.ExtractEnergyByNumber 61: Opened /build/reproducible-path/gromacs-2025.3/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: @@ -49846,7 +49882,7 @@ 61: Coul. recip. 302.771 2.8 17.5152 12.5403 (kJ/mol) 61: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 61: Pres. DC -268.49 3 8.52175 13.2804 (bar) -61: [ OK ] EnergyTest.ExtractEnergyByNumber (2 ms) +61: [ OK ] EnergyTest.ExtractEnergyByNumber (1 ms) 61: [ RUN ] EnergyTest.ExtractEnergyMixed 61: Opened /build/reproducible-path/gromacs-2025.3/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: @@ -49876,7 +49912,7 @@ 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: Box-Z 2.92457 0.0054 0.0151558 0.0234974 (nm) 61: Volume 25.0162 0.14 0.386769 0.598615 (nm^3) -61: [ OK ] EnergyTest.ExtractEnergyMixed (3 ms) +61: [ OK ] EnergyTest.ExtractEnergyMixed (1 ms) 61: [ RUN ] EnergyTest.ExtractEnergyWithNumberInName 61: Opened /build/reproducible-path/gromacs-2025.3/src/gromacs/energyanalysis/tests/ener_numberInName.edr as single precision energy file 61: @@ -49931,8 +49967,8 @@ 61: ------------------------------------------------------------------------------- 61: LJ (SR) -14.1095 -- 0.384124 0.932214 (kJ/mol) 61: 1/Viscosity 57767.2 -- 10666.2 -25998 (m s/kg) -61: [ OK ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber (1 ms) -61: [----------] 5 tests from EnergyTest (10 ms total) +61: [ OK ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber (0 ms) +61: [----------] 5 tests from EnergyTest (7 ms total) 61: 61: [----------] 3 tests from ViscosityTest 61: [ RUN ] ViscosityTest.EinsteinViscosity @@ -49958,7 +49994,7 @@ 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: 61: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -61: [ OK ] ViscosityTest.EinsteinViscosity (80 ms) +61: [ OK ] ViscosityTest.EinsteinViscosity (74 ms) 61: [ RUN ] ViscosityTest.EinsteinViscosityIntegral 61: Opened /build/reproducible-path/gromacs-2025.3/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 @@ -49982,7 +50018,7 @@ 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: 61: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -61: [ OK ] ViscosityTest.EinsteinViscosityIntegral (46 ms) +61: [ OK ] ViscosityTest.EinsteinViscosityIntegral (79 ms) 61: [ RUN ] ViscosityTest.EinsteinViscosityDefaultArguments 61: Opened /build/reproducible-path/gromacs-2025.3/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 @@ -50006,13 +50042,13 @@ 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: 61: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -61: [ OK ] ViscosityTest.EinsteinViscosityDefaultArguments (49 ms) -61: [----------] 3 tests from ViscosityTest (177 ms total) +61: [ OK ] ViscosityTest.EinsteinViscosityDefaultArguments (127 ms) +61: [----------] 3 tests from ViscosityTest (282 ms total) 61: 61: [----------] Global test environment tear-down -61: [==========] 12 tests from 5 test suites ran. (200 ms total) +61: [==========] 12 tests from 5 test suites ran. (323 ms total) 61: [ PASSED ] 12 tests. -61/92 Test #61: EnergyAnalysisUnitTests ................... Passed 0.21 sec +61/92 Test #61: EnergyAnalysisUnitTests ................... Passed 0.34 sec test 62 Start 62: ToolUnitTests @@ -50052,7 +50088,7 @@ 62: 62: 62: There were 4 NOTEs -62: Setting the LD random seed to -572530953 +62: Setting the LD random seed to 2141187999 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -50082,7 +50118,7 @@ 62: comm-mode = Linear 62: nstcomm = 100 62: bd-fric = 0 -62: ld-seed = -572530953 +62: ld-seed = 2141187999 62: emtol = 10 62: emstep = 0.01 62: niter = 20 @@ -52987,12 +53023,12 @@ 62: Compressed X: 156 (total 156 atoms) 62: Or. Res. Fit: 156 (total 156 atoms) 62: QMMM : 156 (total 156 atoms) -62: [ OK ] DumpTest.WorksWithTpr (6 ms) +62: [ OK ] DumpTest.WorksWithTpr (99 ms) 62: [ RUN ] DumpTest.WorksWithTprAndMdpWriting 62: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -62: [ OK ] DumpTest.WorksWithTprAndMdpWriting (0 ms) -62: [----------] 2 tests from DumpTest (7 ms total) +62: [ OK ] DumpTest.WorksWithTprAndMdpWriting (79 ms) +62: [----------] 2 tests from DumpTest (178 ms total) 62: 62: [----------] 3 tests from HelpwritingTest 62: [ RUN ] HelpwritingTest.ConvertTprWritesHelp @@ -53001,7 +53037,7 @@ 62: [ OK ] HelpwritingTest.DumpWritesHelp (0 ms) 62: [ RUN ] HelpwritingTest.ReportMethodsWritesHelp 62: [ OK ] HelpwritingTest.ReportMethodsWritesHelp (0 ms) -62: [----------] 3 tests from HelpwritingTest (0 ms total) +62: [----------] 3 tests from HelpwritingTest (1 ms total) 62: 62: [----------] 7 tests from GmxMakeNdx 62: [ RUN ] GmxMakeNdx.WritesDefaultProteinIndexGroups @@ -53031,7 +53067,7 @@ 62: 'ri': residue index 62: 62: > -62: [ OK ] GmxMakeNdx.WritesDefaultProteinIndexGroups (3 ms) +62: [ OK ] GmxMakeNdx.WritesDefaultProteinIndexGroups (106 ms) 62: [ RUN ] GmxMakeNdx.HandlesNoStructureInput 62: Going to read 1 old index file(s) 62: Deducing 22 atoms in the system from indices in the index file @@ -53065,7 +53101,7 @@ 62: Merged two groups with OR: 22 10 -> 22 62: 62: > -62: [ OK ] GmxMakeNdx.HandlesNoStructureInput (0 ms) +62: [ OK ] GmxMakeNdx.HandlesNoStructureInput (1 ms) 62: [ RUN ] GmxMakeNdx.HandlesNotProtein 62: Going to read 1 old index file(s) 62: Deducing 6 atoms in the system from indices in the index file @@ -53133,7 +53169,7 @@ 62: Removed group 0 'System' 62: 62: > -62: [ OK ] GmxMakeNdx.HandlesEmptyIndexFile (0 ms) +62: [ OK ] GmxMakeNdx.HandlesEmptyIndexFile (134 ms) 62: [ RUN ] GmxMakeNdx.Splitres 62: 62: Reading structure file @@ -53156,7 +53192,7 @@ 62: Splitting group 1 'Water' into residues 62: 62: > -62: [ OK ] GmxMakeNdx.Splitres (0 ms) +62: [ OK ] GmxMakeNdx.Splitres (1 ms) 62: [ RUN ] GmxMakeNdx.Splitat 62: 62: Reading structure file @@ -53180,7 +53216,7 @@ 62: 62: > 62: [ OK ] GmxMakeNdx.Splitat (1 ms) -62: [----------] 7 tests from GmxMakeNdx (8 ms total) +62: [----------] 7 tests from GmxMakeNdx (247 ms total) 62: 62: [----------] 4 tests from ReportMethodsTest 62: @@ -53213,7 +53249,7 @@ 62: 62: 62: There were 4 NOTEs -62: Setting the LD random seed to 2113337147 +62: Setting the LD random seed to -35762185 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -53233,7 +53269,7 @@ 62: [ OK ] ReportMethodsTest.WritesCorrectHeadersUnformatted (0 ms) 62: [ RUN ] ReportMethodsTest.WritesCorrectInformation 62: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests/Testing/Temporary/ReportMethodsTest_lysozyme.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -62: [ OK ] ReportMethodsTest.WritesCorrectInformation (0 ms) +62: [ OK ] ReportMethodsTest.WritesCorrectInformation (45 ms) 62: [ RUN ] ReportMethodsTest.ToolEndToEndTest 62: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests/Testing/Temporary/ReportMethodsTest_lysozyme.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 62: section: Methods @@ -53247,7 +53283,7 @@ 62: with a cut-off of 1 nm. 62: A single cut-off of 1.1 nm was used for Van der Waals interactions. 62: [ OK ] ReportMethodsTest.ToolEndToEndTest (0 ms) -62: [----------] 4 tests from ReportMethodsTest (0 ms total) +62: [----------] 4 tests from ReportMethodsTest (46 ms total) 62: 62: [----------] 4 tests from ConvertTprTest 62: [ RUN ] ConvertTprTest.ExtendRuntimeExtensionTest @@ -53286,7 +53322,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended_again.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -62: Setting the LD random seed to -268959759 +62: Setting the LD random seed to -33678936 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -53336,7 +53372,7 @@ 62: Run end step 200000 62: Run end time 200 ps 62: -62: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (219 ms) +62: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (410 ms) 62: [ RUN ] ConvertTprTest.UntilRuntimeExtensionTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.mdp]: @@ -53371,7 +53407,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_extended.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -62: Setting the LD random seed to -539828245 +62: Setting the LD random seed to 2080292671 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -53403,7 +53439,7 @@ 62: Run end step 100000 62: Run end time 100 ps 62: -62: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (255 ms) +62: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (357 ms) 62: [ RUN ] ConvertTprTest.nstepRuntimeExtensionTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.mdp]: @@ -53439,7 +53475,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 62: Setting nsteps to 102 62: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_extended.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -62: Setting the LD random seed to -605306945 +62: Setting the LD random seed to 2077318526 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -53470,7 +53506,7 @@ 62: Run end step 102 62: Run end time 0.102 ps 62: -62: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (328 ms) +62: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (319 ms) 62: [ RUN ] ConvertTprTest.generateVelocitiesTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.mdp]: @@ -53505,7 +53541,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_new_velocities.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -62: Setting the LD random seed to 1006008031 +62: Setting the LD random seed to 1607196159 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -53519,8 +53555,8 @@ 62: Analysing Protein... 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] ConvertTprTest.generateVelocitiesTest (472 ms) -62: [----------] 4 tests from ConvertTprTest (1276 ms total) +62: [ OK ] ConvertTprTest.generateVelocitiesTest (292 ms) +62: [----------] 4 tests from ConvertTprTest (1380 ms total) 62: 62: [----------] 1 test from ConvertTprNoVelocityTest 62: [ RUN ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest @@ -53558,7 +53594,7 @@ 62: 62: There were 4 NOTEs 62: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest_lysozyme.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -62: Setting the LD random seed to 2078799862 +62: Setting the LD random seed to 939507703 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -53570,8 +53606,8 @@ 62: Analysing Protein... 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest (585 ms) -62: [----------] 1 test from ConvertTprNoVelocityTest (585 ms total) +62: [ OK ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest (256 ms) +62: [----------] 1 test from ConvertTprNoVelocityTest (256 ms total) 62: 62: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr @@ -53588,7 +53624,7 @@ 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' -62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr (1 ms) +62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr (0 ms) 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_tng 62: Will write trr: Trajectory in portable xdr format 62: Group 0 ( System) has 6 elements @@ -53759,7 +53795,7 @@ 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' 62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_g96 (0 ms) -62: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (7 ms total) +62: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (8 ms total) 62: 62: [----------] 30 tests from Works/TrjconvDumpTest 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time__1_00 @@ -53771,7 +53807,7 @@ 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. -62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time__1_00 (1 ms) +62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time__1_00 (157 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_0_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 @@ -54125,12 +54161,12 @@ 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_999999_00 (0 ms) -62: [----------] 30 tests from Works/TrjconvDumpTest (14 ms total) +62: [----------] 30 tests from Works/TrjconvDumpTest (171 ms total) 62: 62: [----------] Global test environment tear-down -62: [==========] 63 tests from 8 test suites ran. (2416 ms total) +62: [==========] 63 tests from 8 test suites ran. (4788 ms total) 62: [ PASSED ] 63 tests. -62/92 Test #62: ToolUnitTests ............................. Passed 2.43 sec +62/92 Test #62: ToolUnitTests ............................. Passed 4.80 sec test 63 Start 63: ToolWithLeaksUnitTests @@ -54191,7 +54227,7 @@ 63: Reduced ilist LJ14 from 399 to 107 entries 63: Reduced block excls from 156 to 75 index-, 1828 to 635 a-entries 63: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_selectIndexTest_extended.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -63: Setting the LD random seed to 259768127 +63: Setting the LD random seed to 2013216655 63: 63: Generated 330891 of the 330891 non-bonded parameter combinations 63: @@ -54206,8 +54242,8 @@ 63: 63: This run will generate roughly 0 Mb of data 63: Selected 2: 'Protein-H' -63: [ OK ] ConvertTprTest.selectIndexTest (376 ms) -63: [----------] 1 test from ConvertTprTest (376 ms total) +63: [ OK ] ConvertTprTest.selectIndexTest (493 ms) +63: [----------] 1 test from ConvertTprTest (493 ms total) 63: 63: [----------] 1 test from ConvertTprNoVelocityTest 63: [ RUN ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity @@ -54264,7 +54300,7 @@ 63: Reduced ilist LJ14 from 399 to 107 entries 63: Reduced block excls from 156 to 75 index-, 1828 to 635 a-entries 63: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_selectIndexTestWithoutVelocity_extended.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -63: Setting the LD random seed to -67162115 +63: Setting the LD random seed to -805327395 63: 63: Generated 330891 of the 330891 non-bonded parameter combinations 63: @@ -54277,13 +54313,13 @@ 63: 63: This run will generate roughly 0 Mb of data 63: Selected 2: 'Protein-H' -63: [ OK ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity (209 ms) -63: [----------] 1 test from ConvertTprNoVelocityTest (209 ms total) +63: [ OK ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity (349 ms) +63: [----------] 1 test from ConvertTprNoVelocityTest (349 ms total) 63: 63: [----------] Global test environment tear-down -63: [==========] 2 tests from 2 test suites ran. (586 ms total) +63: [==========] 2 tests from 2 test suites ran. (843 ms total) 63: [ PASSED ] 2 tests. -63/92 Test #63: ToolWithLeaksUnitTests .................... Passed 0.60 sec +63/92 Test #63: ToolWithLeaksUnitTests .................... Passed 0.86 sec test 64 Start 64: FileIOTests @@ -54347,8 +54383,8 @@ 64: Converted a 4x3 matrix with 4 levels to reals 64: [ OK ] MatioTest.CanConvertToNewRealMatrix (0 ms) 64: [ RUN ] MatioTest.CanReadSingleMatrixAfterWriting -64: 33% 66%100% 33% 66%100%[ OK ] MatioTest.CanReadSingleMatrixAfterWriting (1 ms) -64: [----------] 4 tests from MatioTest (1 ms total) +64: 33% 66%100% 33% 66%100%[ OK ] MatioTest.CanReadSingleMatrixAfterWriting (3 ms) +64: [----------] 4 tests from MatioTest (3 ms total) 64: 64: [----------] 3 tests from MrcSerializer 64: [ RUN ] MrcSerializer.DefaultHeaderValuesAreSet @@ -54367,7 +54403,7 @@ 64: [ RUN ] MrcDensityMap.ReadsCoordinateTransformationFromFile 64: [ OK ] MrcDensityMap.ReadsCoordinateTransformationFromFile (0 ms) 64: [ RUN ] MrcDensityMap.ReadsDensityDataFromFile -64: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (0 ms) +64: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (1 ms) 64: [----------] 4 tests from MrcDensityMap (1 ms total) 64: 64: [----------] 8 tests from MrcDensityMapHeaderTest @@ -55204,7 +55240,7 @@ 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/178 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/179 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/179 (0 ms) -64: [----------] 360 tests from FileTypeMatch/FileTypeTest (1 ms total) +64: [----------] 360 tests from FileTypeMatch/FileTypeTest (2 ms total) 64: 64: [----------] 4 tests from XvgReadTimeSeries/XvgioTest 64: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0 @@ -55215,12 +55251,12 @@ 64: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/2 (0 ms) 64: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/3 64: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/3 (0 ms) -64: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (1 ms total) +64: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (0 ms total) 64: 64: [----------] Global test environment tear-down -64: [==========] 421 tests from 17 test suites ran. (11 ms total) +64: [==========] 421 tests from 17 test suites ran. (13 ms total) 64: [ PASSED ] 421 tests. -64/92 Test #64: FileIOTests ............................... Passed 0.03 sec +64/92 Test #64: FileIOTests ............................... Passed 0.05 sec test 65 Start 65: SelectionUnitTests @@ -55303,7 +55339,7 @@ 65: 65: [----------] 15 tests from NeighborhoodSearchTest 65: [ RUN ] NeighborhoodSearchTest.SimpleSearch -65: [ OK ] NeighborhoodSearchTest.SimpleSearch (9 ms) +65: [ OK ] NeighborhoodSearchTest.SimpleSearch (11 ms) 65: [ RUN ] NeighborhoodSearchTest.SimpleSearchXY 65: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (9 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearchBox @@ -55311,15 +55347,15 @@ 65: [ RUN ] NeighborhoodSearchTest.GridSearchTriclinic 65: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (5 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearch2DPBC -65: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (2 ms) +65: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (3 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearchNoPBC -65: [ OK ] NeighborhoodSearchTest.GridSearchNoPBC (0 ms) +65: [ OK ] NeighborhoodSearchTest.GridSearchNoPBC (1 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearchXYBox -65: [ OK ] NeighborhoodSearchTest.GridSearchXYBox (1 ms) +65: [ OK ] NeighborhoodSearchTest.GridSearchXYBox (2 ms) 65: [ RUN ] NeighborhoodSearchTest.SimpleSelfPairsSearch 65: [ OK ] NeighborhoodSearchTest.SimpleSelfPairsSearch (0 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSelfPairsSearch -65: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (23 ms) +65: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (34 ms) 65: [ RUN ] NeighborhoodSearchTest.HandlesConcurrentSearches 65: [ OK ] NeighborhoodSearchTest.HandlesConcurrentSearches (0 ms) 65: [ RUN ] NeighborhoodSearchTest.HandlesNoPBC @@ -55329,10 +55365,10 @@ 65: [ RUN ] NeighborhoodSearchTest.HandlesSkippingPairs 65: [ OK ] NeighborhoodSearchTest.HandlesSkippingPairs (0 ms) 65: [ RUN ] NeighborhoodSearchTest.SimpleSearchExclusions -65: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (2 ms) +65: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (3 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearchExclusions 65: [ OK ] NeighborhoodSearchTest.GridSearchExclusions (0 ms) -65: [----------] 15 tests from NeighborhoodSearchTest (58 ms total) +65: [----------] 15 tests from NeighborhoodSearchTest (74 ms total) 65: 65: [----------] 13 tests from PositionCalculationTest 65: [ RUN ] PositionCalculationTest.ComputesAtomPositions @@ -55361,7 +55397,7 @@ 65: [ OK ] PositionCalculationTest.HandlesIdenticalStaticCalculations (0 ms) 65: [ RUN ] PositionCalculationTest.HandlesOverlappingStaticCalculations 65: [ OK ] PositionCalculationTest.HandlesOverlappingStaticCalculations (0 ms) -65: [----------] 13 tests from PositionCalculationTest (2 ms total) +65: [----------] 13 tests from PositionCalculationTest (3 ms total) 65: 65: [----------] 33 tests from SelectionCollectionTest 65: [ RUN ] SelectionCollectionTest.HandlesNoSelections @@ -55430,7 +55466,7 @@ 65: [ OK ] SelectionCollectionTest.CanCopyEmptyCollection (0 ms) 65: [ RUN ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately 65: [ OK ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately (0 ms) -65: [----------] 33 tests from SelectionCollectionTest (9 ms total) +65: [----------] 33 tests from SelectionCollectionTest (15 ms total) 65: 65: [----------] 14 tests from SelectionCollectionInteractiveTest 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesBasicInput @@ -55442,7 +55478,7 @@ 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInput 65: [ OK ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInput (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesStatusWithGroups -65: [ OK ] SelectionCollectionInteractiveTest.HandlesStatusWithGroups (0 ms) +65: [ OK ] SelectionCollectionInteractiveTest.HandlesStatusWithGroups (1 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesStatusWithExistingSelections 65: [ OK ] SelectionCollectionInteractiveTest.HandlesStatusWithExistingSelections (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputStatus @@ -55461,7 +55497,7 @@ 65: [ OK ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively 65: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively (0 ms) -65: [----------] 14 tests from SelectionCollectionInteractiveTest (4 ms total) +65: [----------] 14 tests from SelectionCollectionInteractiveTest (8 ms total) 65: 65: [----------] 70 tests from SelectionCollectionDataTest 65: [ RUN ] SelectionCollectionDataTest.HandlesAllNone @@ -55469,15 +55505,15 @@ 65: [ RUN ] SelectionCollectionDataTest.HandlesAtomnr 65: [ OK ] SelectionCollectionDataTest.HandlesAtomnr (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesResnr -65: [ OK ] SelectionCollectionDataTest.HandlesResnr (0 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesResnr (4 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesResIndex -65: [ OK ] SelectionCollectionDataTest.HandlesResIndex (0 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesResIndex (5 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesMolIndex 65: [ OK ] SelectionCollectionDataTest.HandlesMolIndex (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesAtomname 65: [ OK ] SelectionCollectionDataTest.HandlesAtomname (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesPdbAtomname -65: [ OK ] SelectionCollectionDataTest.HandlesPdbAtomname (85 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesPdbAtomname (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesAtomtype 65: [ OK ] SelectionCollectionDataTest.HandlesAtomtype (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesChain @@ -55499,7 +55535,7 @@ 65: [ RUN ] SelectionCollectionDataTest.HandlesCoordinateKeywords 65: [ OK ] SelectionCollectionDataTest.HandlesCoordinateKeywords (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesSameResidue -65: [ OK ] SelectionCollectionDataTest.HandlesSameResidue (0 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesSameResidue (9 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesSameResidueName 65: [ OK ] SelectionCollectionDataTest.HandlesSameResidueName (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesPositionKeywords @@ -55511,17 +55547,17 @@ 65: [ RUN ] SelectionCollectionDataTest.HandlesWithinKeyword 65: [ OK ] SelectionCollectionDataTest.HandlesWithinKeyword (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword -65: [ OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (1 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (2 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesPermuteModifier -65: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (0 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (1 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesPlusModifier -65: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (0 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (1 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesMergeModifier 65: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (1 ms) 65: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndCharges 65: [ OK ] SelectionCollectionDataTest.ComputesMassesAndCharges (0 ms) 65: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology -65: [ OK ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology (56 ms) +65: [ OK ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets 65: [ OK ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesSelectionNames @@ -55531,7 +55567,7 @@ 65: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed 65: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections -65: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections (0 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections (3 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed 65: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositions @@ -55547,7 +55583,7 @@ 65: [ RUN ] SelectionCollectionDataTest.HandlesForcedStringMatchingMode 65: [ OK ] SelectionCollectionDataTest.HandlesForcedStringMatchingMode (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesWildcardMatching -65: [ OK ] SelectionCollectionDataTest.HandlesWildcardMatching (1 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesWildcardMatching (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesRegexMatching 65: [ OK ] SelectionCollectionDataTest.HandlesRegexMatching (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesBasicBoolean @@ -55559,7 +55595,7 @@ 65: [ RUN ] SelectionCollectionDataTest.HandlesEmptyReferenceForSame 65: [ OK ] SelectionCollectionDataTest.HandlesEmptyReferenceForSame (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesPositionModifiersForKeywords -65: [ OK ] SelectionCollectionDataTest.HandlesPositionModifiersForKeywords (0 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesPositionModifiersForKeywords (3 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesPositionModifiersForMethods 65: [ OK ] SelectionCollectionDataTest.HandlesPositionModifiersForMethods (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesKeywordOfPositions @@ -55567,11 +55603,11 @@ 65: [ RUN ] SelectionCollectionDataTest.HandlesKeywordOfPositionsInArithmetic 65: [ OK ] SelectionCollectionDataTest.HandlesKeywordOfPositionsInArithmetic (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesNumericComparisons -65: [ OK ] SelectionCollectionDataTest.HandlesNumericComparisons (0 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesNumericComparisons (1 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesArithmeticExpressions -65: [ OK ] SelectionCollectionDataTest.HandlesArithmeticExpressions (0 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesArithmeticExpressions (4 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesNumericVariables -65: [ OK ] SelectionCollectionDataTest.HandlesNumericVariables (2 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesNumericVariables (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesComplexNumericVariables 65: [ OK ] SelectionCollectionDataTest.HandlesComplexNumericVariables (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesPositionVariables @@ -55583,7 +55619,7 @@ 65: [ RUN ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables 65: [ OK ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysis -65: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysis (0 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysis (1 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithVariables 65: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithVariables (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithMoreVariables @@ -55603,8 +55639,8 @@ 65: [ RUN ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent 65: [ OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (0 ms) 65: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation -65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (0 ms) -65: [----------] 70 tests from SelectionCollectionDataTest (184 ms total) +65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (1 ms) +65: [----------] 70 tests from SelectionCollectionDataTest (74 ms total) 65: 65: [----------] 17 tests from SelectionOptionTest 65: [ RUN ] SelectionOptionTest.ParsesSimpleSelection @@ -55665,9 +55701,9 @@ 65: [----------] 9 tests from SelectionFileOptionTest (2 ms total) 65: 65: [----------] Global test environment tear-down -65: [==========] 201 tests from 11 test suites ran. (271 ms total) +65: [==========] 201 tests from 11 test suites ran. (187 ms total) 65: [ PASSED ] 201 tests. -65/92 Test #65: SelectionUnitTests ........................ Passed 0.29 sec +65/92 Test #65: SelectionUnitTests ........................ Passed 0.21 sec test 66 Start 66: MdrunOutputTests @@ -55678,8 +55714,8 @@ 66: [----------] Global test environment set-up. 66: [----------] 1 test from MdrunTest 66: [ RUN ] MdrunTest.WritesHelp -66: [ OK ] MdrunTest.WritesHelp (31 ms) -66: [----------] 1 test from MdrunTest (31 ms total) +66: [ OK ] MdrunTest.WritesHelp (54 ms) +66: [----------] 1 test from MdrunTest (54 ms total) 66: 66: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput 66: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 @@ -55712,7 +55748,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc2' 66: 1 steps, 0.0 ps. -66: Setting the LD random seed to -286663441 +66: Setting the LD random seed to -344480835 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: @@ -55735,9 +55771,9 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.887 0.444 200.0 +66: Time: 0.295 0.147 199.9 66: (ns/day) (hour/ns) -66: Performance: 0.390 61.604 +66: Performance: 1.172 20.472 66: Reading frame 0 time 0.000 66: # Atoms 6 66: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -55752,7 +55788,7 @@ 66: Forces 0 66: Box 2 0.001 66: Checking file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.xtc -66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (573 ms) +66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (154 ms) 66: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 66: Generating 1-4 interactions: fudge = 0.5 66: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -55783,7 +55819,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc2' 66: 1 steps, 0.0 ps. -66: Setting the LD random seed to 1944584122 +66: Setting the LD random seed to -738347041 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: @@ -55806,9 +55842,9 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.036 0.018 199.4 +66: Time: 0.061 0.030 199.5 66: (ns/day) (hour/ns) -66: Performance: 9.540 2.516 +66: Performance: 5.683 4.223 66: Reading frame 0 time 0.000 66: # Atoms 6 66: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -55823,7 +55859,7 @@ 66: Forces 0 66: Box 2 0.001 66: Checking file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.xtc -66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (25 ms) +66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (38 ms) 66: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 66: Generating 1-4 interactions: fudge = 0.5 66: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -55854,7 +55890,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc2' 66: 1 steps, 0.0 ps. -66: Setting the LD random seed to -209733635 +66: Setting the LD random seed to -176269957 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: @@ -55877,9 +55913,9 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.018 0.009 198.9 +66: Time: 0.047 0.023 199.5 66: (ns/day) (hour/ns) -66: Performance: 18.785 1.278 +66: Performance: 7.372 3.255 66: Reading frame 0 time 0.000 66: # Atoms 3 66: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -55894,8 +55930,8 @@ 66: Forces 0 66: Box 2 0.001 66: Checking file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.xtc -66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (15 ms) -66: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (613 ms total) +66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (31 ms) +66: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (224 ms total) 66: 66: [----------] 2 tests from Argon12/OutputFiles 66: [ RUN ] Argon12/OutputFiles.FilesArePresent/0 @@ -55949,10 +55985,10 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.070 0.035 199.8 +66: Time: 0.070 0.035 199.6 66: (ns/day) (hour/ns) -66: Performance: 41.890 0.573 -66: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (44 ms) +66: Performance: 42.187 0.569 +66: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (43 ms) 66: [ RUN ] Argon12/OutputFiles.FilesArePresent/1 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1_input.mdp]: @@ -56004,11 +56040,11 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.056 0.028 199.8 +66: Time: 0.061 0.031 199.6 66: (ns/day) (hour/ns) -66: Performance: 52.566 0.457 -66: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (32 ms) -66: [----------] 2 tests from Argon12/OutputFiles (77 ms total) +66: Performance: 47.774 0.502 +66: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (40 ms) +66: [----------] 2 tests from Argon12/OutputFiles (84 ms total) 66: 66: [----------] 3 tests from MdrunCanWrite/Trajectories 66: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 @@ -56035,7 +56071,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 6 steps, 0.0 ps. -66: Setting the LD random seed to -1666880798 +66: Setting the LD random seed to -178264142 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -56058,10 +56094,10 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.076 0.038 199.7 +66: Time: 0.062 0.031 199.6 66: (ns/day) (hour/ns) -66: Performance: 15.827 1.516 -66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (50 ms) +66: Performance: 19.391 1.238 +66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (40 ms) 66: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 66: Number of degrees of freedom in T-Coupling group System is 12.00 66: @@ -56086,7 +56122,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 6 steps, 0.0 ps. -66: Setting the LD random seed to -285212738 +66: Setting the LD random seed to 1592778591 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -56109,10 +56145,10 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.044 0.022 199.5 +66: Time: 0.100 0.050 199.7 66: (ns/day) (hour/ns) -66: Performance: 27.705 0.866 -66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (29 ms) +66: Performance: 12.052 1.991 +66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (63 ms) 66: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 66: Number of degrees of freedom in T-Coupling group System is 12.00 66: @@ -56137,7 +56173,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 6 steps, 0.0 ps. -66: Setting the LD random seed to -272672789 +66: Setting the LD random seed to -806494249 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -56160,11 +56196,11 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.056 0.028 199.7 +66: Time: 0.097 0.049 199.6 66: (ns/day) (hour/ns) -66: Performance: 21.494 1.117 -66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (42 ms) -66: [----------] 3 tests from MdrunCanWrite/Trajectories (122 ms total) +66: Performance: 12.442 1.929 +66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (56 ms) +66: [----------] 3 tests from MdrunCanWrite/Trajectories (160 ms total) 66: 66: [----------] 3 tests from MdrunCanWrite/NptTrajectories 66: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 @@ -56191,7 +56227,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 2 steps, 0.0 ps. -66: Setting the LD random seed to -1207959633 +66: Setting the LD random seed to 1743510636 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -56214,10 +56250,10 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.068 0.034 199.7 +66: Time: 0.076 0.038 199.7 66: (ns/day) (hour/ns) -66: Performance: 7.582 3.166 -66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (43 ms) +66: Performance: 6.833 3.513 +66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (74 ms) 66: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 66: 66: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1_input.mdp]: @@ -56250,7 +56286,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 2 steps, 0.0 ps. -66: Setting the LD random seed to -340331617 +66: Setting the LD random seed to -276834317 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -56273,10 +56309,10 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.025 0.013 199.4 +66: Time: 0.106 0.053 199.7 66: (ns/day) (hour/ns) -66: Performance: 20.637 1.163 -66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (20 ms) +66: Performance: 4.872 4.926 +66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (94 ms) 66: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 66: Number of degrees of freedom in T-Coupling group System is 12.00 66: @@ -56301,7 +56337,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 2 steps, 0.0 ps. -66: Setting the LD random seed to 1034931179 +66: Setting the LD random seed to -3442178 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -56324,16 +56360,16 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.019 0.009 198.9 +66: Time: 0.031 0.016 198.9 66: (ns/day) (hour/ns) -66: Performance: 27.739 0.865 -66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (15 ms) -66: [----------] 3 tests from MdrunCanWrite/NptTrajectories (79 ms total) +66: Performance: 16.502 1.454 +66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (29 ms) +66: [----------] 3 tests from MdrunCanWrite/NptTrajectories (199 ms total) 66: 66: [----------] Global test environment tear-down -66: [==========] 12 tests from 5 test suites ran. (1057 ms total) +66: [==========] 12 tests from 5 test suites ran. (933 ms total) 66: [ PASSED ] 12 tests. -66/92 Test #66: MdrunOutputTests .......................... Passed 1.07 sec +66/92 Test #66: MdrunOutputTests .......................... Passed 0.95 sec test 67 Start 67: MdrunModulesTests @@ -56371,14 +56407,14 @@ 67: Maximum force = 4.5099883e+03 on atom 3 67: Norm of force = 1.6816849e+03 67: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -553781506 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 2013183478 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (7 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (22 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -56407,18 +56443,18 @@ 67: Maximum force = 7.3954834e+03 on atom 2 67: Norm of force = 2.7825089e+03 67: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -134297605 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -581460139 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (5 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (34 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff 67: 67: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (5 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (17 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -56449,18 +56485,18 @@ 67: Maximum force = 6.1322041e+03 on atom 2 67: Norm of force = 1.7702155e+03 67: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to -321292953 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to -1648511105 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (5 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (13 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff 67: 67: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (4 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (13 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -56489,14 +56525,14 @@ 67: Maximum force = 4.5099883e+03 on atom 3 67: Norm of force = 1.6816849e+03 67: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -812139289 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 1912077118 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (5 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (23 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -56525,25 +56561,25 @@ 67: Maximum force = 6.7827656e+03 on atom 2 67: Norm of force = 1.9608866e+03 67: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -37758977 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -591922282 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (6 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (11 ms) 67: [ RUN ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch 67: 67: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -67: Setting the LD random seed to -42487442 +67: Setting the LD random seed to -4325897 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -67: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (8 ms) +67: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (9 ms) 67: [ RUN ] DensityFittingTest.CheckpointWorks 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks_input.mdp]: @@ -56571,7 +56607,7 @@ 67: Consider using -pin on (and -pinoffset in case you run multiple jobs). 67: starting mdrun 'Argon' 67: 2 steps, 0.0 ps. -67: Setting the LD random seed to 2147483625 +67: Setting the LD random seed to 972926452 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: @@ -56592,9 +56628,9 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.060 0.030 199.7 +67: Time: 0.115 0.058 199.7 67: (ns/day) (hour/ns) -67: Performance: 8.696 2.760 +67: Performance: 4.483 5.354 67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 67: Overriding nsteps with value passed on the command line: 4 steps, 0.004 ps @@ -56614,12 +56650,12 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.028 0.014 199.3 +67: Time: 0.062 0.031 199.5 67: (ns/day) (hour/ns) -67: Performance: 30.522 0.786 +67: Performance: 13.963 1.719 67: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (51 ms) -67: [----------] 9 tests from DensityFittingTest (100 ms total) +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (110 ms) +67: [----------] 9 tests from DensityFittingTest (256 ms total) 67: 67: [----------] 4 tests from MimicTest 67: [ RUN ] MimicTest.OneQuantumMol @@ -56660,15 +56696,15 @@ 67: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 25 % of the run time was spent in pair search, +67: NOTE: 15 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.000 0.000 185.7 +67: Time: 0.001 0.001 187.9 67: (ns/day) (hour/ns) -67: Performance: 417.017 0.058 +67: Performance: 148.702 0.161 67: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -84411025 +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -21561473 67: 67: Generated 10 of the 10 non-bonded parameter combinations 67: @@ -56679,7 +56715,7 @@ 67: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/4water.gro', all velocities are zero 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MimicTest.OneQuantumMol (13 ms) +67: [ OK ] MimicTest.OneQuantumMol (10 ms) 67: [ RUN ] MimicTest.AllQuantumMol 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: @@ -56718,15 +56754,15 @@ 67: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 16 % of the run time was spent in pair search, +67: NOTE: 23 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.000 0.000 185.2 +67: Time: 0.001 0.000 186.0 67: (ns/day) (hour/ns) -67: Performance: 488.393 0.049 +67: Performance: 267.445 0.090 67: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2147090163 +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -109197377 67: 67: Generated 10 of the 10 non-bonded parameter combinations 67: @@ -56737,7 +56773,7 @@ 67: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/4water.gro', all velocities are zero 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MimicTest.AllQuantumMol (3 ms) +67: [ OK ] MimicTest.AllQuantumMol (7 ms) 67: [ RUN ] MimicTest.TwoQuantumMol 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: @@ -56776,15 +56812,15 @@ 67: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 16 % of the run time was spent in pair search, +67: NOTE: 19 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.000 0.000 184.7 +67: Time: 0.001 0.000 188.1 67: (ns/day) (hour/ns) -67: Performance: 523.682 0.046 +67: Performance: 189.633 0.127 67: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1073750039 +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1143264202 67: 67: Generated 10 of the 10 non-bonded parameter combinations 67: @@ -56795,7 +56831,7 @@ 67: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/4water.gro', all velocities are zero 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MimicTest.TwoQuantumMol (3 ms) +67: [ OK ] MimicTest.TwoQuantumMol (11 ms) 67: [ RUN ] MimicTest.BondCuts 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: @@ -56838,11 +56874,11 @@ 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.001 0.000 190.3 +67: Time: 0.001 0.001 190.9 67: (ns/day) (hour/ns) -67: Performance: 324.430 0.074 +67: Performance: 166.233 0.144 67: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1092347649 +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -272696073 67: 67: Generated 2211 of the 2211 non-bonded parameter combinations 67: @@ -56861,8 +56897,8 @@ 67: Note that mdrun will redetermine rlist based on the actual pair-list setup 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MimicTest.BondCuts (9 ms) -67: [----------] 4 tests from MimicTest (30 ms total) +67: [ OK ] MimicTest.BondCuts (13 ms) +67: [----------] 4 tests from MimicTest (43 ms total) 67: 67: [----------] 2 tests from WithIntegrator/ImdTest 67: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/0 @@ -56901,11 +56937,11 @@ 67: IMD: Pulling from IMD remote is enabled (-imdpull). 67: IMD: Setting port for connection requests to 0. 67: IMD: Setting up incoming socket. -67: IMD: Listening for IMD connection on port 38231. +67: IMD: Listening for IMD connection on port 53819. 67: IMD: -imdwait not set, starting simulation. 67: starting mdrun 'Glycine' 67: 2 steps, 0.0 ps. -67: Setting the LD random seed to -4456450 +67: Setting the LD random seed to -1109016593 67: 67: Generated 20503 of the 20503 non-bonded parameter combinations 67: @@ -56928,10 +56964,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.031 0.016 199.3 +67: Time: 0.058 0.029 199.5 67: (ns/day) (hour/ns) -67: Performance: 33.409 0.718 -67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (71 ms) +67: Performance: 17.862 1.344 +67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (115 ms) 67: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/1 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1_input.mdp]: @@ -56965,7 +57001,7 @@ 67: IMD: Pulling from IMD remote is enabled (-imdpull). 67: IMD: Setting port for connection requests to 0. 67: IMD: Setting up incoming socket. -67: IMD: Listening for IMD connection on port 37747. +67: IMD: Listening for IMD connection on port 50545. 67: IMD: -imdwait not set, starting simulation. 67: 67: Steepest Descents: @@ -56981,7 +57017,7 @@ 67: Potential Energy = 1.1977064e+03 67: Maximum force = 1.7794877e+04 on atom 9 67: Norm of force = 7.8732901e+03 -67: Setting the LD random seed to 528219129 +67: Setting the LD random seed to -16973843 67: 67: Generated 20503 of the 20503 non-bonded parameter combinations 67: @@ -56990,13 +57026,13 @@ 67: Excluding 3 bonded neighbours molecule type 'Glycine' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (69 ms) -67: [----------] 2 tests from WithIntegrator/ImdTest (141 ms total) +67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (89 ms) +67: [----------] 2 tests from WithIntegrator/ImdTest (205 ms total) 67: 67: [----------] Global test environment tear-down -67: [==========] 15 tests from 3 test suites ran. (371 ms total) +67: [==========] 15 tests from 3 test suites ran. (734 ms total) 67: [ PASSED ] 15 tests. -67/92 Test #67: MdrunModulesTests ......................... Passed 0.39 sec +67/92 Test #67: MdrunModulesTests ......................... Passed 0.77 sec test 68 Start 68: MdrunIOTests @@ -57027,7 +57063,7 @@ 68: 68: 68: There were 3 NOTEs -68: Setting the LD random seed to -168037634 +68: Setting the LD random seed to -613550350 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -57046,7 +57082,7 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.EmptyMdpFileWorks (3 ms) +68: [ OK ] GromppTest.EmptyMdpFileWorks (13 ms) 68: [ RUN ] GromppTest.SimulatedAnnealingWorks 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorks_input.mdp]: @@ -57074,7 +57110,7 @@ 68: 68: 68: There were 3 NOTEs -68: Setting the LD random seed to -1344717315 +68: Setting the LD random seed to -17060003 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -57093,7 +57129,7 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.SimulatedAnnealingWorks (2 ms) +68: [ OK ] GromppTest.SimulatedAnnealingWorks (9 ms) 68: [ RUN ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorksWithMultipleGroups_input.mdp]: @@ -57127,7 +57163,7 @@ 68: 68: 68: There were 3 NOTEs -68: Setting the LD random seed to -1076128321 +68: Setting the LD random seed to 1471970591 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -57146,9 +57182,9 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (2 ms) +68: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (7 ms) 68: [ RUN ] GromppTest.DeathTestHandlesNoMaxwarnError -68: Setting the LD random seed to 1044256486 +68: Setting the LD random seed to -146932993 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -57167,7 +57203,7 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.DeathTestHandlesNoMaxwarnError (5 ms) +68: [ OK ] GromppTest.DeathTestHandlesNoMaxwarnError (13 ms) 68: [ RUN ] GromppTest.HandlesMaxwarn 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_HandlesMaxwarn_input.mdp]: @@ -57191,7 +57227,7 @@ 68: There were 2 NOTEs 68: 68: There was 1 WARNING -68: Setting the LD random seed to -1214406721 +68: Setting the LD random seed to -1074546689 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -57210,9 +57246,9 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.HandlesMaxwarn (2 ms) +68: [ OK ] GromppTest.HandlesMaxwarn (5 ms) 68: [ RUN ] GromppTest.MaxwarnShouldBePositive -68: [ OK ] GromppTest.MaxwarnShouldBePositive (0 ms) +68: [ OK ] GromppTest.MaxwarnShouldBePositive (2 ms) 68: [ RUN ] GromppTest.ValidTransformationCoord 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_ValidTransformationCoord_input.mdp]: @@ -57241,7 +57277,7 @@ 68: 2 3 2 0.613 nm 0.000 nm 68: 68: There were 3 NOTEs -68: Setting the LD random seed to -281085857 +68: Setting the LD random seed to -823492 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -57260,7 +57296,7 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.ValidTransformationCoord (3 ms) +68: [ OK ] GromppTest.ValidTransformationCoord (5 ms) 68: [ RUN ] GromppTest.InvalidTransformationCoord 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_InvalidTransformationCoord_input.mdp]: @@ -57286,7 +57322,7 @@ 68: 1 3 5 68: 2 3 2 0.613 nm 0.000 nm 68: 1 3 5 -68: 2 3 2 Setting the LD random seed to 1040152319 +68: 2 3 2 Setting the LD random seed to -104859671 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -57303,9 +57339,9 @@ 68: Set rlist, assuming 4x4 atom pair-list, to 1.072 nm, buffer size 0.072 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup -68: [ OK ] GromppTest.InvalidTransformationCoord (51 ms) +68: [ OK ] GromppTest.InvalidTransformationCoord (3 ms) 68: [ RUN ] GromppTest.RejectCRescaleAndAnisotropic -68: Setting the LD random seed to -268501505 +68: Setting the LD random seed to -1882326369 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -57314,8 +57350,8 @@ 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/spc-and-methanol.gro' -68: [ OK ] GromppTest.RejectCRescaleAndAnisotropic (5 ms) -68: [----------] 9 tests from GromppTest (78 ms total) +68: [ OK ] GromppTest.RejectCRescaleAndAnisotropic (7 ms) +68: [----------] 9 tests from GromppTest (68 ms total) 68: 68: [----------] 6 tests from MdrunTerminationTest 68: [ RUN ] MdrunTerminationTest.CheckpointRestartAppendsByDefault @@ -57343,7 +57379,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to 352188327 +68: Setting the LD random seed to -537165833 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -57366,9 +57402,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.053 0.027 199.6 +68: Time: 0.056 0.028 199.3 68: (ns/day) (hour/ns) -68: Performance: 9.703 2.473 +68: Performance: 9.156 2.621 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Setting nsteps to 4 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -57406,10 +57442,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.005 0.003 197.9 +68: Time: 0.085 0.042 199.8 68: (ns/day) (hour/ns) -68: Performance: 94.257 0.255 -68: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (47 ms) +68: Performance: 6.104 3.932 +68: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (109 ms) 68: [ RUN ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -57436,8 +57472,8 @@ 68: starting mdrun 'spc2' 68: 100 steps, 0.1 ps. 68: -68: Step 9: Run time exceeded 0.000 hours, will terminate the run within 200 steps -68: Setting the LD random seed to -142631201 +68: Step 3: Run time exceeded 0.000 hours, will terminate the run within 200 steps +68: Setting the LD random seed to -17847378 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -57460,9 +57496,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.042 0.021 199.4 +68: Time: 0.104 0.052 199.7 68: (ns/day) (hour/ns) -68: Performance: 419.022 0.057 +68: Performance: 166.870 0.144 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Setting nsteps to 102 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -57500,10 +57536,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.006 0.003 197.4 +68: Time: 0.021 0.010 199.0 68: (ns/day) (hour/ns) -68: Performance: 80.092 0.300 -68: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (34 ms) +68: Performance: 24.974 0.961 +68: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (83 ms) 68: [ RUN ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -57529,7 +57565,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -134422536 +68: Setting the LD random seed to -143458433 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -57552,9 +57588,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.032 0.016 199.2 +68: Time: 0.084 0.042 199.6 68: (ns/day) (hour/ns) -68: Performance: 16.257 1.476 +68: Performance: 6.122 3.920 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Setting nsteps to 4 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -57592,9 +57628,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.021 0.011 199.7 +68: Time: 0.097 0.049 199.7 68: (ns/day) (hour/ns) -68: Performance: 24.427 0.983 +68: Performance: 5.343 4.492 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Setting nsteps to 6 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -57632,9 +57668,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.018 0.009 199.6 +68: Time: 0.028 0.014 199.3 68: (ns/day) (hour/ns) -68: Performance: 29.353 0.818 +68: Performance: 18.404 1.304 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Setting nsteps to 8 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -57672,9 +57708,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.018 0.009 199.5 +68: Time: 0.055 0.028 199.4 68: (ns/day) (hour/ns) -68: Performance: 28.102 0.854 +68: Performance: 9.349 2.567 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 @@ -57690,14 +57726,14 @@ 68: starting mdrun 'spc2' 68: 8 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: -68: NOTE: 27 % of the run time was spent in pair search, +68: NOTE: 26 % of the run time was spent in pair search, 68: you might want to increase nstlist (this has no effect on accuracy) 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.000 0.000 175.1 +68: Time: 0.001 0.000 158.5 68: (ns/day) (hour/ns) -68: Performance: 654.130 0.037 -68: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (63 ms) +68: Performance: 260.898 0.092 +68: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (180 ms) 68: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -57723,7 +57759,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to 360554484 +68: Setting the LD random seed to -70390035 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -57746,9 +57782,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.011 0.005 198.9 +68: Time: 0.137 0.069 199.8 68: (ns/day) (hour/ns) -68: Performance: 49.000 0.490 +68: Performance: 3.776 6.357 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Setting nsteps to 4 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -57786,10 +57822,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.011 0.005 198.6 +68: Time: 0.027 0.014 199.2 68: (ns/day) (hour/ns) -68: Performance: 80.327 0.299 -68: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (21 ms) +68: Performance: 31.428 0.764 +68: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (96 ms) 68: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -57815,7 +57851,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -606373 +68: Setting the LD random seed to -1684025810 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -57838,9 +57874,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.006 198.5 +68: Time: 0.039 0.019 199.2 68: (ns/day) (hour/ns) -68: Performance: 40.444 0.593 +68: Performance: 13.406 1.790 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Setting nsteps to 4 68: Input file: @@ -57860,7 +57896,7 @@ 68: Run end step 4 68: Run end time 0.004 ps 68: -68: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (13 ms) +68: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (41 ms) 68: [ RUN ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -57886,7 +57922,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -264725 +68: Setting the LD random seed to -1752563905 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -57909,9 +57945,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.611 0.306 200.0 +68: Time: 0.159 0.080 199.9 68: (ns/day) (hour/ns) -68: Performance: 0.848 28.312 +68: Performance: 3.257 7.369 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Setting nsteps to 4 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -57949,11 +57985,11 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.050 0.025 199.8 +68: Time: 0.023 0.011 199.2 68: (ns/day) (hour/ns) -68: Performance: 10.418 2.304 -68: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (348 ms) -68: [----------] 6 tests from MdrunTerminationTest (529 ms total) +68: Performance: 22.667 1.059 +68: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (102 ms) +68: [----------] 6 tests from MdrunTerminationTest (614 ms total) 68: 68: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks 68: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 @@ -58017,13 +58053,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.076 0.038 199.6 +68: Time: 0.105 0.053 199.7 68: (ns/day) (hour/ns) -68: Performance: 38.797 0.619 +68: Performance: 27.811 0.863 68: trr version: GMX_trn_file (single precision) 68: 68: -68: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (46 ms) +68: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (61 ms) 68: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1_input.mdp]: @@ -58085,13 +58121,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.029 0.014 199.5 +68: Time: 0.192 0.096 199.9 68: (ns/day) (hour/ns) -68: Performance: 101.813 0.236 +68: Performance: 15.293 1.569 68: 68: -68: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (20 ms) -68: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (67 ms total) +68: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (112 ms) +68: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (173 ms total) 68: 68: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -58178,9 +58214,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.020 0.010 199.2 +68: Time: 0.092 0.046 199.7 68: (ns/day) (hour/ns) -68: Performance: 147.779 0.162 +68: Performance: 31.741 0.756 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -58198,9 +58234,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.053 0.026 199.5 +68: Time: 0.171 0.086 199.8 68: (ns/day) (hour/ns) -68: Performance: 29.471 0.814 +68: Performance: 9.091 2.640 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -58218,13 +58254,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.039 0.020 199.5 +68: Time: 0.204 0.102 199.9 68: (ns/day) (hour/ns) -68: Performance: 39.312 0.610 +68: Performance: 7.635 3.143 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (71 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (266 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -58309,9 +58345,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.045 0.023 199.6 +68: Time: 0.097 0.049 199.8 68: (ns/day) (hour/ns) -68: Performance: 64.439 0.372 +68: Performance: 30.255 0.793 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -58329,9 +58365,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.024 0.012 199.3 +68: Time: 0.030 0.015 198.9 68: (ns/day) (hour/ns) -68: Performance: 64.042 0.375 +68: Performance: 51.880 0.463 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -58349,13 +58385,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 199.1 +68: Time: 0.107 0.054 199.8 68: (ns/day) (hour/ns) -68: Performance: 95.915 0.250 +68: Performance: 14.484 1.657 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (55 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (143 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -58440,9 +58476,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.015 0.007 199.4 +68: Time: 0.052 0.026 199.6 68: (ns/day) (hour/ns) -68: Performance: 198.262 0.121 +68: Performance: 56.734 0.423 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -58460,9 +58496,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.049 0.024 199.7 +68: Time: 0.026 0.013 199.2 68: (ns/day) (hour/ns) -68: Performance: 31.880 0.753 +68: Performance: 59.732 0.402 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -58480,13 +58516,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.030 0.015 199.1 +68: Time: 0.076 0.038 199.5 68: (ns/day) (hour/ns) -68: Performance: 52.400 0.458 +68: Performance: 20.367 1.178 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (62 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (104 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -58571,9 +58607,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.106 0.053 199.9 +68: Time: 0.159 0.080 199.9 68: (ns/day) (hour/ns) -68: Performance: 27.658 0.868 +68: Performance: 18.469 1.299 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -58591,9 +58627,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.045 0.023 199.7 +68: Time: 0.047 0.023 199.5 68: (ns/day) (hour/ns) -68: Performance: 34.139 0.703 +68: Performance: 33.342 0.720 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -58611,13 +58647,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.089 0.045 199.7 +68: Time: 0.041 0.021 199.1 68: (ns/day) (hour/ns) -68: Performance: 17.463 1.374 +68: Performance: 37.573 0.639 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (140 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (166 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -58687,9 +58723,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 199.2 +68: Time: 0.044 0.022 199.3 68: (ns/day) (hour/ns) -68: Performance: 186.974 0.128 +68: Performance: 65.929 0.364 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread @@ -58706,9 +58742,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.019 0.009 198.8 +68: Time: 0.074 0.037 199.7 68: (ns/day) (hour/ns) -68: Performance: 83.348 0.288 +68: Performance: 20.984 1.144 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread @@ -58725,13 +58761,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.025 0.012 199.4 +68: Time: 0.290 0.145 199.9 68: (ns/day) (hour/ns) -68: Performance: 63.050 0.381 +68: Performance: 5.363 4.475 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (47 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (233 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -58803,9 +58839,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.017 0.009 199.2 +68: Time: 0.685 0.342 200.0 68: (ns/day) (hour/ns) -68: Performance: 169.634 0.141 +68: Performance: 4.289 5.595 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733 @@ -58824,9 +58860,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.010 0.005 198.2 +68: Time: 1.387 0.694 200.0 68: (ns/day) (hour/ns) -68: Performance: 148.398 0.162 +68: Performance: 1.121 21.414 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733 @@ -58845,13 +58881,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.027 0.014 199.2 +68: Time: 0.984 0.492 200.0 68: (ns/day) (hour/ns) -68: Performance: 56.465 0.425 +68: Performance: 1.579 15.195 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (41 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (3535 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -58925,9 +58961,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.018 0.009 199.2 +68: Time: 0.844 0.422 200.0 68: (ns/day) (hour/ns) -68: Performance: 164.704 0.146 +68: Performance: 3.482 6.893 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread @@ -58944,9 +58980,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.028 0.014 199.5 +68: Time: 0.810 0.405 200.0 68: (ns/day) (hour/ns) -68: Performance: 56.125 0.428 +68: Performance: 1.920 12.497 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread @@ -58963,13 +58999,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.025 0.013 199.4 +68: Time: 0.850 0.425 200.0 68: (ns/day) (hour/ns) -68: Performance: 62.095 0.387 +68: Performance: 1.830 13.113 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (61 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (1402 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -59045,9 +59081,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.024 0.012 199.2 +68: Time: 2.787 1.394 200.0 68: (ns/day) (hour/ns) -68: Performance: 122.263 0.196 +68: Performance: 1.054 22.771 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -59066,9 +59102,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.040 0.020 199.6 +68: Time: 1.575 0.787 200.0 68: (ns/day) (hour/ns) -68: Performance: 38.818 0.618 +68: Performance: 0.988 24.301 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -59087,13 +59123,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.015 0.008 199.2 +68: Time: 0.413 0.207 199.9 68: (ns/day) (hour/ns) -68: Performance: 101.547 0.236 +68: Performance: 3.765 6.375 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (54 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (2830 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: @@ -59198,9 +59234,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.024 0.012 199.2 +68: Time: 0.427 0.214 199.6 68: (ns/day) (hour/ns) -68: Performance: 119.833 0.200 +68: Performance: 6.866 3.495 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -59218,9 +59254,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.023 0.011 199.3 +68: Time: 0.351 0.175 199.9 68: (ns/day) (hour/ns) -68: Performance: 67.792 0.354 +68: Performance: 4.433 5.413 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -59238,13 +59274,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.034 0.017 199.3 +68: Time: 0.652 0.326 199.9 68: (ns/day) (hour/ns) -68: Performance: 44.928 0.534 +68: Performance: 2.385 10.064 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (55 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (807 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: @@ -59349,9 +59385,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.030 0.015 199.4 +68: Time: 0.097 0.048 199.7 68: (ns/day) (hour/ns) -68: Performance: 96.479 0.249 +68: Performance: 30.311 0.792 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -59369,9 +59405,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.017 0.009 198.8 +68: Time: 0.581 0.291 199.9 68: (ns/day) (hour/ns) -68: Performance: 90.449 0.265 +68: Performance: 2.676 8.968 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -59389,13 +59425,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.023 0.012 199.1 +68: Time: 0.045 0.023 199.2 68: (ns/day) (hour/ns) -68: Performance: 66.852 0.359 +68: Performance: 34.234 0.701 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (50 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (415 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: @@ -59500,9 +59536,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.069 0.034 199.8 +68: Time: 0.056 0.028 199.5 68: (ns/day) (hour/ns) -68: Performance: 42.749 0.561 +68: Performance: 52.397 0.458 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -59520,9 +59556,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.042 0.021 199.6 +68: Time: 0.041 0.021 199.3 68: (ns/day) (hour/ns) -68: Performance: 36.947 0.650 +68: Performance: 37.438 0.641 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -59540,13 +59576,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.058 0.029 199.6 +68: Time: 0.036 0.018 199.1 68: (ns/day) (hour/ns) -68: Performance: 26.631 0.901 +68: Performance: 42.574 0.564 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (101 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (104 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: @@ -59651,9 +59687,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.034 0.017 199.6 +68: Time: 0.033 0.016 199.4 68: (ns/day) (hour/ns) -68: Performance: 85.582 0.280 +68: Performance: 89.026 0.270 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -59671,9 +59707,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.079 0.040 199.8 +68: Time: 0.040 0.020 199.2 68: (ns/day) (hour/ns) -68: Performance: 19.587 1.225 +68: Performance: 39.212 0.612 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -59691,13 +59727,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.037 0.019 199.3 +68: Time: 0.039 0.020 199.4 68: (ns/day) (hour/ns) -68: Performance: 41.917 0.573 +68: Performance: 39.253 0.611 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (99 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (81 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_input.mdp]: @@ -59785,9 +59821,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.022 0.011 199.4 +68: Time: 0.034 0.017 199.2 68: (ns/day) (hour/ns) -68: Performance: 130.229 0.184 +68: Performance: 85.757 0.280 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread @@ -59804,9 +59840,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.023 0.011 199.4 +68: Time: 0.060 0.030 199.5 68: (ns/day) (hour/ns) -68: Performance: 67.938 0.353 +68: Performance: 25.669 0.935 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread @@ -59823,13 +59859,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.043 0.021 199.7 +68: Time: 0.034 0.017 198.8 68: (ns/day) (hour/ns) -68: Performance: 36.443 0.659 +68: Performance: 45.875 0.523 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (60 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (94 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_input.mdp]: @@ -59919,9 +59955,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.022 0.011 199.4 +68: Time: 0.028 0.014 199.2 68: (ns/day) (hour/ns) -68: Performance: 136.113 0.176 +68: Performance: 105.919 0.227 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811 @@ -59940,9 +59976,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.039 0.019 199.6 +68: Time: 0.033 0.016 199.0 68: (ns/day) (hour/ns) -68: Performance: 40.234 0.597 +68: Performance: 47.522 0.505 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811 @@ -59961,13 +59997,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.049 0.025 199.6 +68: Time: 0.054 0.027 199.5 68: (ns/day) (hour/ns) -68: Performance: 31.563 0.760 +68: Performance: 28.554 0.841 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (80 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (83 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_input.mdp]: @@ -60059,9 +60095,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.083 0.042 199.8 +68: Time: 1.365 0.683 200.0 68: (ns/day) (hour/ns) -68: Performance: 35.297 0.680 +68: Performance: 2.152 11.155 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread @@ -60078,9 +60114,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.032 0.016 199.6 +68: Time: 0.144 0.072 199.8 68: (ns/day) (hour/ns) -68: Performance: 49.143 0.488 +68: Performance: 10.793 2.224 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread @@ -60097,13 +60133,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.037 0.019 199.6 +68: Time: 0.094 0.047 199.7 68: (ns/day) (hour/ns) -68: Performance: 41.420 0.579 +68: Performance: 16.493 1.455 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (92 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (824 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_input.mdp]: @@ -60197,9 +60233,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.078 0.039 199.8 +68: Time: 0.033 0.016 199.2 68: (ns/day) (hour/ns) -68: Performance: 37.631 0.638 +68: Performance: 89.438 0.268 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89 @@ -60218,9 +60254,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.052 0.026 199.8 +68: Time: 0.026 0.013 193.6 68: (ns/day) (hour/ns) -68: Performance: 30.135 0.796 +68: Performance: 58.369 0.411 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89 @@ -60239,13 +60275,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.028 0.014 199.6 +68: Time: 0.216 0.108 199.9 68: (ns/day) (hour/ns) -68: Performance: 54.683 0.439 +68: Performance: 7.182 3.342 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (95 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (160 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]: @@ -60396,9 +60432,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.068 0.034 199.6 +68: Time: 0.033 0.017 198.8 68: (ns/day) (hour/ns) -68: Performance: 42.930 0.559 +68: Performance: 87.360 0.275 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -60418,9 +60454,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.044 0.022 199.6 +68: Time: 0.038 0.019 199.0 68: (ns/day) (hour/ns) -68: Performance: 35.059 0.685 +68: Performance: 41.045 0.585 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -60440,13 +60476,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.071 0.035 199.7 +68: Time: 0.225 0.113 199.8 68: (ns/day) (hour/ns) -68: Performance: 21.963 1.093 +68: Performance: 6.894 3.482 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (122 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (214 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: @@ -60597,9 +60633,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.042 0.021 199.5 +68: Time: 0.111 0.056 199.7 68: (ns/day) (hour/ns) -68: Performance: 70.185 0.342 +68: Performance: 26.415 0.909 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -60619,9 +60655,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.082 0.041 199.8 +68: Time: 0.266 0.133 199.9 68: (ns/day) (hour/ns) -68: Performance: 18.831 1.275 +68: Performance: 5.848 4.104 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -60641,13 +60677,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.073 0.037 199.7 +68: Time: 0.096 0.048 199.2 68: (ns/day) (hour/ns) -68: Performance: 21.143 1.135 +68: Performance: 16.116 1.489 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (133 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (281 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]: @@ -60798,9 +60834,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.029 0.015 199.3 +68: Time: 0.417 0.209 199.9 68: (ns/day) (hour/ns) -68: Performance: 100.478 0.239 +68: Performance: 7.040 3.409 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -60820,9 +60856,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.056 0.028 199.7 +68: Time: 0.393 0.197 199.9 68: (ns/day) (hour/ns) -68: Performance: 27.728 0.866 +68: Performance: 3.956 6.066 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -60842,13 +60878,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.073 0.036 199.5 +68: Time: 0.947 0.474 200.0 68: (ns/day) (hour/ns) -68: Performance: 21.311 1.126 +68: Performance: 1.642 14.616 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (109 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (983 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]: @@ -60999,9 +61035,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.153 0.077 199.8 +68: Time: 1.715 0.858 200.0 68: (ns/day) (hour/ns) -68: Performance: 19.189 1.251 +68: Performance: 1.713 14.012 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -61021,9 +61057,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.121 0.061 199.8 +68: Time: 1.815 0.908 200.0 68: (ns/day) (hour/ns) -68: Performance: 12.815 1.873 +68: Performance: 0.857 28.017 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -61043,13 +61079,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.073 0.037 199.6 +68: Time: 0.810 0.405 200.0 68: (ns/day) (hour/ns) -68: Performance: 21.267 1.128 +68: Performance: 1.918 12.510 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (204 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (2428 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]: @@ -61183,9 +61219,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.028 0.014 199.3 +68: Time: 1.728 0.864 200.0 68: (ns/day) (hour/ns) -68: Performance: 102.721 0.234 +68: Performance: 1.700 14.117 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -61204,9 +61240,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.064 0.032 199.7 +68: Time: 1.068 0.534 200.0 68: (ns/day) (hour/ns) -68: Performance: 24.132 0.995 +68: Performance: 1.456 16.489 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -61225,13 +61261,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.042 0.021 199.2 +68: Time: 2.123 1.062 200.0 68: (ns/day) (hour/ns) -68: Performance: 36.890 0.651 +68: Performance: 0.732 32.769 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (119 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (3061 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]: @@ -61367,9 +61403,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.718 0.359 200.0 +68: Time: 1.105 0.552 200.0 68: (ns/day) (hour/ns) -68: Performance: 4.088 5.870 +68: Performance: 2.659 9.027 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841 @@ -61390,9 +61426,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.006 197.7 +68: Time: 1.529 0.765 200.0 68: (ns/day) (hour/ns) -68: Performance: 121.684 0.197 +68: Performance: 1.017 23.599 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841 @@ -61413,13 +61449,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.014 0.007 198.8 +68: Time: 1.139 0.569 200.0 68: (ns/day) (hour/ns) -68: Performance: 110.260 0.218 +68: Performance: 1.365 17.576 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (516 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (4168 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_input.mdp]: @@ -61557,9 +61593,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.017 0.009 198.6 +68: Time: 1.542 0.771 200.0 68: (ns/day) (hour/ns) -68: Performance: 166.940 0.144 +68: Performance: 1.905 12.597 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -61578,9 +61614,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.036 0.018 199.2 +68: Time: 1.056 0.528 200.0 68: (ns/day) (hour/ns) -68: Performance: 43.434 0.553 +68: Performance: 1.473 16.299 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -61599,13 +61635,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.019 0.009 198.5 +68: Time: 0.029 0.015 198.7 68: (ns/day) (hour/ns) -68: Performance: 83.363 0.288 +68: Performance: 52.993 0.453 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (92 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (1525 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]: @@ -61745,9 +61781,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.095 0.048 199.7 +68: Time: 0.094 0.047 199.7 68: (ns/day) (hour/ns) -68: Performance: 30.855 0.778 +68: Performance: 31.330 0.766 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793 @@ -61768,9 +61804,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.007 197.9 +68: Time: 0.046 0.023 199.2 68: (ns/day) (hour/ns) -68: Performance: 116.966 0.205 +68: Performance: 33.391 0.719 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793 @@ -61791,14 +61827,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.100 0.050 199.8 +68: Time: 0.059 0.030 199.4 68: (ns/day) (hour/ns) -68: Performance: 15.573 1.541 +68: Performance: 26.320 0.912 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (221 ms) -68: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (2691 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (190 ms) +68: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (24111 ms total) 68: 68: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -61917,9 +61953,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.052 0.026 199.2 +68: Time: 0.083 0.041 199.4 68: (ns/day) (hour/ns) -68: Performance: 56.617 0.424 +68: Performance: 35.452 0.677 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -61937,9 +61973,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.022 0.011 198.3 +68: Time: 0.107 0.054 199.4 68: (ns/day) (hour/ns) -68: Performance: 68.650 0.350 +68: Performance: 14.531 1.652 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -61957,13 +61993,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 198.7 +68: Time: 0.186 0.093 199.5 68: (ns/day) (hour/ns) -68: Performance: 96.594 0.248 +68: Performance: 8.345 2.876 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (83 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (265 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -62080,9 +62116,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.182 0.091 199.8 +68: Time: 0.093 0.047 199.4 68: (ns/day) (hour/ns) -68: Performance: 16.147 1.486 +68: Performance: 31.550 0.761 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -62100,9 +62136,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.019 0.010 197.7 +68: Time: 0.213 0.107 199.7 68: (ns/day) (hour/ns) -68: Performance: 79.351 0.302 +68: Performance: 7.273 3.300 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -62120,13 +62156,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.019 0.010 199.0 +68: Time: 0.080 0.040 199.4 68: (ns/day) (hour/ns) -68: Performance: 80.864 0.297 +68: Performance: 19.460 1.233 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (141 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (272 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -62243,9 +62279,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.060 0.030 199.8 +68: Time: 0.078 0.039 199.6 68: (ns/day) (hour/ns) -68: Performance: 49.083 0.489 +68: Performance: 37.483 0.640 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -62263,9 +62299,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.024 0.012 199.6 +68: Time: 0.068 0.034 199.6 68: (ns/day) (hour/ns) -68: Performance: 65.533 0.366 +68: Performance: 22.866 1.050 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -62283,13 +62319,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.112 0.056 199.7 +68: Time: 0.056 0.028 199.2 68: (ns/day) (hour/ns) -68: Performance: 13.843 1.734 +68: Performance: 27.726 0.866 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (127 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (166 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -62406,9 +62442,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 1.507 0.754 200.0 +68: Time: 0.089 0.045 199.7 68: (ns/day) (hour/ns) -68: Performance: 1.949 12.312 +68: Performance: 32.817 0.731 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -62426,9 +62462,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 3.624 1.812 200.0 +68: Time: 0.117 0.059 199.8 68: (ns/day) (hour/ns) -68: Performance: 0.429 55.930 +68: Performance: 13.290 1.806 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -62446,13 +62482,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 3.575 1.788 200.0 +68: Time: 0.074 0.037 199.0 68: (ns/day) (hour/ns) -68: Performance: 0.435 55.181 +68: Performance: 20.848 1.151 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (4478 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (223 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -62552,9 +62588,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 1.644 0.822 200.0 +68: Time: 0.067 0.034 199.4 68: (ns/day) (hour/ns) -68: Performance: 1.787 13.429 +68: Performance: 43.538 0.551 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread @@ -62571,9 +62607,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 1.460 0.742 196.9 +68: Time: 0.104 0.052 198.9 68: (ns/day) (hour/ns) -68: Performance: 1.048 22.895 +68: Performance: 14.821 1.619 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread @@ -62590,13 +62626,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.511 0.256 199.9 +68: Time: 0.166 0.083 199.8 68: (ns/day) (hour/ns) -68: Performance: 3.040 7.894 +68: Performance: 9.348 2.567 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (2063 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (285 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -62698,9 +62734,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 1.218 0.609 200.0 +68: Time: 0.047 0.024 198.0 68: (ns/day) (hour/ns) -68: Performance: 2.411 9.955 +68: Performance: 61.516 0.390 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806 @@ -62719,9 +62755,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.093 0.047 196.8 +68: Time: 0.229 0.116 197.2 68: (ns/day) (hour/ns) -68: Performance: 16.479 1.456 +68: Performance: 6.689 3.588 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806 @@ -62740,13 +62776,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.038 0.019 199.3 +68: Time: 0.114 0.057 199.6 68: (ns/day) (hour/ns) -68: Performance: 40.954 0.586 +68: Performance: 13.671 1.756 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (1091 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (499 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -62850,9 +62886,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.201 0.100 199.8 +68: Time: 0.370 0.185 199.8 68: (ns/day) (hour/ns) -68: Performance: 14.639 1.639 +68: Performance: 7.937 3.024 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread @@ -62869,9 +62905,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 1.359 0.680 200.0 +68: Time: 0.421 0.212 198.9 68: (ns/day) (hour/ns) -68: Performance: 1.144 20.983 +68: Performance: 3.670 6.540 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread @@ -62888,13 +62924,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 1.348 0.674 200.0 +68: Time: 0.161 0.081 199.6 68: (ns/day) (hour/ns) -68: Performance: 1.153 20.811 +68: Performance: 9.642 2.489 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (1760 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (575 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -63000,9 +63036,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 2.798 1.399 200.0 +68: Time: 0.190 0.095 199.8 68: (ns/day) (hour/ns) -68: Performance: 1.050 22.865 +68: Performance: 15.475 1.551 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Changing nstlist from 8 to 20, rlist from 0.749 to 0.842 @@ -63021,9 +63057,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.086 0.043 199.6 +68: Time: 0.059 0.030 198.9 68: (ns/day) (hour/ns) -68: Performance: 18.086 1.327 +68: Performance: 26.050 0.921 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Changing nstlist from 8 to 20, rlist from 0.749 to 0.843 @@ -63042,14 +63078,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.318 0.159 199.9 +68: Time: 0.114 0.057 199.4 68: (ns/day) (hour/ns) -68: Performance: 4.884 4.914 +68: Performance: 13.604 1.764 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (2351 ms) -68: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (12097 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (258 ms) +68: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (2548 ms total) 68: 68: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -63125,9 +63161,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.034 0.017 199.4 +68: Time: 0.096 0.048 199.7 68: (ns/day) (hour/ns) -68: Performance: 86.490 0.277 +68: Performance: 30.659 0.783 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread @@ -63144,9 +63180,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.042 0.021 199.6 +68: Time: 0.121 0.061 199.5 68: (ns/day) (hour/ns) -68: Performance: 36.697 0.654 +68: Performance: 12.807 1.874 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread @@ -63163,13 +63199,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.024 0.012 199.4 +68: Time: 0.079 0.040 199.5 68: (ns/day) (hour/ns) -68: Performance: 64.365 0.373 +68: Performance: 19.583 1.226 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (70 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (198 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -63245,9 +63281,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 199.2 +68: Time: 2.466 1.233 200.0 68: (ns/day) (hour/ns) -68: Performance: 182.888 0.131 +68: Performance: 1.191 20.151 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -63266,9 +63302,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 198.9 +68: Time: 0.092 0.046 199.5 68: (ns/day) (hour/ns) -68: Performance: 127.288 0.189 +68: Performance: 16.802 1.428 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -63287,13 +63323,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.027 0.014 199.5 +68: Time: 0.064 0.032 199.3 68: (ns/day) (hour/ns) -68: Performance: 56.740 0.423 +68: Performance: 24.231 0.990 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (40 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (1379 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -63377,9 +63413,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.017 0.009 199.2 +68: Time: 0.836 0.418 199.9 68: (ns/day) (hour/ns) -68: Performance: 167.795 0.143 +68: Performance: 3.513 6.833 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread @@ -63396,9 +63432,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.174 0.087 199.9 +68: Time: 0.097 0.048 199.4 68: (ns/day) (hour/ns) -68: Performance: 8.919 2.691 +68: Performance: 16.051 1.495 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread @@ -63415,13 +63451,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.083 0.041 199.8 +68: Time: 0.072 0.036 199.4 68: (ns/day) (hour/ns) -68: Performance: 18.816 1.276 +68: Performance: 21.552 1.114 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (471 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (664 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -63507,9 +63543,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.245 0.123 199.9 +68: Time: 0.078 0.039 199.3 68: (ns/day) (hour/ns) -68: Performance: 11.987 2.002 +68: Performance: 37.729 0.636 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -63528,9 +63564,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.020 0.010 199.4 +68: Time: 0.086 0.043 199.6 68: (ns/day) (hour/ns) -68: Performance: 77.721 0.309 +68: Performance: 17.974 1.335 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -63549,13 +63585,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.015 0.007 199.1 +68: Time: 0.034 0.017 198.9 68: (ns/day) (hour/ns) -68: Performance: 106.651 0.225 +68: Performance: 45.502 0.527 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (152 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (155 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -63629,9 +63665,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.015 0.007 199.3 +68: Time: 0.205 0.103 199.2 68: (ns/day) (hour/ns) -68: Performance: 200.305 0.120 +68: Performance: 14.284 1.680 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread @@ -63648,9 +63684,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.057 0.029 199.7 +68: Time: 0.093 0.046 199.7 68: (ns/day) (hour/ns) -68: Performance: 27.045 0.887 +68: Performance: 16.727 1.435 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread @@ -63667,13 +63703,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.083 0.041 199.7 +68: Time: 0.095 0.048 199.4 68: (ns/day) (hour/ns) -68: Performance: 18.819 1.275 +68: Performance: 16.364 1.467 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (93 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (328 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -63749,9 +63785,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.018 0.009 199.4 +68: Time: 0.074 0.037 199.6 68: (ns/day) (hour/ns) -68: Performance: 159.708 0.150 +68: Performance: 39.707 0.604 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -63770,9 +63806,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.045 0.022 199.6 +68: Time: 0.076 0.038 199.6 68: (ns/day) (hour/ns) -68: Performance: 34.696 0.692 +68: Performance: 20.511 1.170 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -63791,13 +63827,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.045 0.023 199.3 +68: Time: 0.091 0.045 199.5 68: (ns/day) (hour/ns) -68: Performance: 34.473 0.696 +68: Performance: 17.123 1.402 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (69 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (219 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -63871,9 +63907,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.022 0.011 199.6 +68: Time: 0.066 0.033 199.7 68: (ns/day) (hour/ns) -68: Performance: 131.710 0.182 +68: Performance: 44.749 0.536 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread @@ -63890,9 +63926,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.023 0.012 199.5 +68: Time: 0.091 0.045 199.7 68: (ns/day) (hour/ns) -68: Performance: 67.515 0.355 +68: Performance: 17.148 1.400 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread @@ -63909,13 +63945,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.091 0.046 199.6 +68: Time: 0.063 0.033 192.6 68: (ns/day) (hour/ns) -68: Performance: 17.061 1.407 +68: Performance: 23.762 1.010 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (82 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (191 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -63991,9 +64027,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.038 0.019 199.5 +68: Time: 0.437 0.219 199.9 68: (ns/day) (hour/ns) -68: Performance: 78.049 0.307 +68: Performance: 6.718 3.573 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -64012,9 +64048,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.029 0.015 199.6 +68: Time: 0.145 0.072 199.8 68: (ns/day) (hour/ns) -68: Performance: 53.593 0.448 +68: Performance: 10.726 2.238 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -64033,14 +64069,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 199.1 +68: Time: 0.070 0.035 199.3 68: (ns/day) (hour/ns) -68: Performance: 96.428 0.249 +68: Performance: 22.194 1.081 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (65 ms) -68: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (1047 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (396 ms) +68: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (3535 ms total) 68: 68: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact 68: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -64127,9 +64163,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.017 0.008 199.1 +68: Time: 0.088 0.044 199.5 68: (ns/day) (hour/ns) -68: Performance: 173.499 0.138 +68: Performance: 33.395 0.719 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -64147,9 +64183,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 199.0 +68: Time: 0.053 0.026 199.1 68: (ns/day) (hour/ns) -68: Performance: 96.011 0.250 +68: Performance: 29.349 0.818 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -64167,13 +64203,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.055 0.027 199.5 +68: Time: 0.089 0.045 199.5 68: (ns/day) (hour/ns) -68: Performance: 28.374 0.846 +68: Performance: 17.340 1.384 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (56 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (165 ms) 68: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -64258,9 +64294,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.018 0.009 199.5 +68: Time: 0.058 0.029 199.4 68: (ns/day) (hour/ns) -68: Performance: 161.674 0.148 +68: Performance: 50.278 0.477 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -64278,9 +64314,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 199.5 +68: Time: 0.210 0.105 199.9 68: (ns/day) (hour/ns) -68: Performance: 97.661 0.246 +68: Performance: 7.418 3.235 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -64298,14 +64334,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.014 0.007 199.0 +68: Time: 0.099 0.050 199.6 68: (ns/day) (hour/ns) -68: Performance: 112.726 0.213 +68: Performance: 15.655 1.533 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (37 ms) -68: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (94 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (241 ms) +68: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (406 ms total) 68: 68: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -64380,10 +64416,13 @@ 68: 68: Writing final coordinates. 68: +68: NOTE: 36 % of the run time was spent in pair search, +68: you might want to increase nstlist (this has no effect on accuracy) +68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.022 0.011 199.2 +68: Time: 0.060 0.030 199.4 68: (ns/day) (hour/ns) -68: Performance: 132.700 0.181 +68: Performance: 48.599 0.494 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread @@ -64400,9 +64439,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 198.6 +68: Time: 0.074 0.037 199.1 68: (ns/day) (hour/ns) -68: Performance: 124.404 0.193 +68: Performance: 20.835 1.152 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread @@ -64419,13 +64458,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.036 0.018 199.3 +68: Time: 0.097 0.049 199.3 68: (ns/day) (hour/ns) -68: Performance: 42.811 0.561 +68: Performance: 16.008 1.499 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (50 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (179 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -64499,9 +64538,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.033 0.016 199.5 +68: Time: 0.053 0.027 199.3 68: (ns/day) (hour/ns) -68: Performance: 89.115 0.269 +68: Performance: 55.097 0.436 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread @@ -64518,9 +64557,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.017 0.009 199.2 +68: Time: 0.123 0.062 199.7 68: (ns/day) (hour/ns) -68: Performance: 90.044 0.267 +68: Performance: 12.607 1.904 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread @@ -64537,13 +64576,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.017 0.008 199.2 +68: Time: 0.068 0.034 199.5 68: (ns/day) (hour/ns) -68: Performance: 91.561 0.262 +68: Performance: 22.771 1.054 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (45 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (188 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -64627,9 +64666,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.025 0.012 199.4 +68: Time: 0.491 0.246 199.8 68: (ns/day) (hour/ns) -68: Performance: 118.674 0.202 +68: Performance: 5.971 4.019 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread @@ -64646,9 +64685,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.029 0.015 199.4 +68: Time: 0.100 0.050 199.7 68: (ns/day) (hour/ns) -68: Performance: 52.620 0.456 +68: Performance: 15.541 1.544 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread @@ -64665,13 +64704,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.036 0.018 199.6 +68: Time: 0.085 0.043 199.6 68: (ns/day) (hour/ns) -68: Performance: 43.026 0.558 +68: Performance: 18.289 1.312 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (59 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (410 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -64755,9 +64794,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.017 0.009 199.3 +68: Time: 0.043 0.022 199.1 68: (ns/day) (hour/ns) -68: Performance: 168.350 0.143 +68: Performance: 67.363 0.356 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread @@ -64774,9 +64813,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.007 198.9 +68: Time: 0.031 0.015 199.0 68: (ns/day) (hour/ns) -68: Performance: 118.209 0.203 +68: Performance: 50.530 0.475 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread @@ -64793,13 +64832,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.014 0.007 199.0 +68: Time: 0.050 0.025 199.3 68: (ns/day) (hour/ns) -68: Performance: 107.004 0.224 +68: Performance: 31.147 0.771 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (37 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (124 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -64873,9 +64912,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.029 0.015 199.6 +68: Time: 0.071 0.036 199.7 68: (ns/day) (hour/ns) -68: Performance: 100.723 0.238 +68: Performance: 41.160 0.583 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread @@ -64892,9 +64931,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.017 0.009 199.1 +68: Time: 0.075 0.038 199.7 68: (ns/day) (hour/ns) -68: Performance: 91.037 0.264 +68: Performance: 20.590 1.166 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread @@ -64911,13 +64950,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.046 0.023 199.4 +68: Time: 0.147 0.074 199.7 68: (ns/day) (hour/ns) -68: Performance: 33.896 0.708 +68: Performance: 10.557 2.273 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (66 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (209 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -64991,9 +65030,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.019 0.009 199.2 +68: Time: 0.081 0.041 199.5 68: (ns/day) (hour/ns) -68: Performance: 157.548 0.152 +68: Performance: 36.127 0.664 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread @@ -65010,9 +65049,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.025 0.013 199.4 +68: Time: 0.100 0.050 199.7 68: (ns/day) (hour/ns) -68: Performance: 61.182 0.392 +68: Performance: 15.566 1.542 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread @@ -65029,13 +65068,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.015 0.008 199.0 +68: Time: 0.083 0.042 199.4 68: (ns/day) (hour/ns) -68: Performance: 103.091 0.233 +68: Performance: 18.656 1.286 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (46 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (229 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 68: [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (0 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 @@ -65111,9 +65150,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.089 0.045 199.8 +68: Time: 0.070 0.035 199.7 68: (ns/day) (hour/ns) -68: Performance: 32.825 0.731 +68: Performance: 42.113 0.570 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread @@ -65130,9 +65169,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.091 0.046 199.8 +68: Time: 0.064 0.032 199.6 68: (ns/day) (hour/ns) -68: Performance: 17.080 1.405 +68: Performance: 24.070 0.997 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread @@ -65149,14 +65188,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.063 0.031 199.6 +68: Time: 0.072 0.036 199.4 68: (ns/day) (hour/ns) -68: Performance: 24.698 0.972 +68: Performance: 21.464 1.118 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (134 ms) -68: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (441 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (190 ms) +68: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (1535 ms total) 68: 68: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact 68: [ RUN ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -65240,9 +65279,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.028 0.014 199.4 +68: Time: 0.076 0.038 199.7 68: (ns/day) (hour/ns) -68: Performance: 105.126 0.228 +68: Performance: 38.461 0.624 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread @@ -65259,9 +65298,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.018 0.009 199.2 +68: Time: 0.058 0.029 199.5 68: (ns/day) (hour/ns) -68: Performance: 84.670 0.283 +68: Performance: 26.735 0.898 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread @@ -65278,14 +65317,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.020 0.010 198.3 +68: Time: 0.059 0.029 199.2 68: (ns/day) (hour/ns) -68: Performance: 77.961 0.308 +68: Performance: 26.428 0.908 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (51 ms) -68: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (51 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (176 ms) +68: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (176 ms total) 68: 68: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact 68: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -65390,9 +65429,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.223 0.112 199.9 +68: Time: 0.143 0.071 199.6 68: (ns/day) (hour/ns) -68: Performance: 13.164 1.823 +68: Performance: 20.544 1.168 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -65410,9 +65449,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.017 0.008 197.8 +68: Time: 0.139 0.070 199.5 68: (ns/day) (hour/ns) -68: Performance: 91.826 0.261 +68: Performance: 11.179 2.147 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -65430,13 +65469,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.014 0.007 197.9 +68: Time: 0.110 0.055 198.4 68: (ns/day) (hour/ns) -68: Performance: 110.803 0.217 +68: Performance: 14.028 1.711 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (150 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (261 ms) 68: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -65539,9 +65578,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.051 0.026 199.6 +68: Time: 0.068 0.034 199.7 68: (ns/day) (hour/ns) -68: Performance: 57.066 0.421 +68: Performance: 43.191 0.556 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -65559,9 +65598,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.052 0.026 199.6 +68: Time: 0.067 0.033 199.5 68: (ns/day) (hour/ns) -68: Performance: 30.124 0.797 +68: Performance: 23.282 1.031 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -65579,18 +65618,18 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.040 0.020 199.4 +68: Time: 0.074 0.037 199.4 68: (ns/day) (hour/ns) -68: Performance: 38.784 0.619 +68: Performance: 20.953 1.145 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (88 ms) -68: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (238 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (150 ms) +68: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (411 ms total) 68: 68: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact 68: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 -68: Setting the AWH bias MC random seed to 395312753 +68: Setting the AWH bias MC random seed to -604260390 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -65621,7 +65660,7 @@ 68: 3 1 0 158.667 deg 0.000 deg 68: 68: There were 3 NOTEs -68: Setting the AWH bias MC random seed to -137887873 +68: Setting the AWH bias MC random seed to -27332615 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -65706,9 +65745,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.039 0.020 199.1 +68: Time: 0.135 0.068 199.4 68: (ns/day) (hour/ns) -68: Performance: 74.226 0.323 +68: Performance: 21.732 1.104 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread @@ -65725,9 +65764,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.017 0.009 197.4 +68: Time: 0.076 0.038 199.1 68: (ns/day) (hour/ns) -68: Performance: 88.510 0.271 +68: Performance: 20.332 1.180 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread @@ -65744,15 +65783,15 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.064 0.032 199.3 +68: Time: 0.055 0.028 198.8 68: (ns/day) (hour/ns) -68: Performance: 24.315 0.987 +68: Performance: 27.855 0.862 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (107 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (245 ms) 68: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 -68: Setting the AWH bias MC random seed to -281051659 +68: Setting the AWH bias MC random seed to -135342617 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -65783,7 +65822,7 @@ 68: 3 1 0 158.667 deg 0.000 deg 68: 68: There were 3 NOTEs -68: Setting the AWH bias MC random seed to -234530 +68: Setting the AWH bias MC random seed to -2761422 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -65868,9 +65907,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.028 0.014 198.7 +68: Time: 0.082 0.041 199.1 68: (ns/day) (hour/ns) -68: Performance: 103.272 0.232 +68: Performance: 35.815 0.670 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread @@ -65887,9 +65926,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.023 0.011 198.6 +68: Time: 0.057 0.029 194.3 68: (ns/day) (hour/ns) -68: Performance: 68.034 0.353 +68: Performance: 26.375 0.910 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread @@ -65906,14 +65945,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.025 0.013 198.5 +68: Time: 0.107 0.054 199.3 68: (ns/day) (hour/ns) -68: Performance: 62.179 0.386 +68: Performance: 14.522 1.653 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (73 ms) -68: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (180 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (180 ms) +68: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (427 ms total) 68: 68: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact 68: [ RUN ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -66011,9 +66050,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.364 0.182 200.0 +68: Time: 0.071 0.036 199.7 68: (ns/day) (hour/ns) -68: Performance: 8.071 2.973 +68: Performance: 41.348 0.580 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread @@ -66030,9 +66069,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.426 0.213 200.0 +68: Time: 0.070 0.035 199.5 68: (ns/day) (hour/ns) -68: Performance: 3.652 6.572 +68: Performance: 22.220 1.080 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread @@ -66049,14 +66088,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.182 0.091 199.8 +68: Time: 0.084 0.042 199.0 68: (ns/day) (hour/ns) -68: Performance: 8.533 2.813 +68: Performance: 18.367 1.307 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (550 ms) -68: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (550 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (228 ms) +68: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (228 ms total) 68: 68: [----------] 3 tests from Checking/InitialConstraintsTest 68: [ RUN ] Checking/InitialConstraintsTest.Works/0 @@ -66088,7 +66127,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to -301990994 +68: Setting the LD random seed to 1476263641 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -66115,11 +66154,11 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.030 0.015 199.4 +68: Time: 0.514 0.257 199.9 68: (ns/day) (hour/ns) -68: Performance: 11.448 2.096 +68: Performance: 0.673 35.677 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0_spc-and-methanol.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (22 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (266 ms) 68: [ RUN ] Checking/InitialConstraintsTest.Works/1 68: Number of degrees of freedom in T-Coupling group rest is 11.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -66149,7 +66188,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to -605237545 +68: Setting the LD random seed to -1744833057 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -66176,11 +66215,11 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.019 0.009 199.5 +68: Time: 0.154 0.077 199.8 68: (ns/day) (hour/ns) -68: Performance: 18.410 1.304 +68: Performance: 2.249 10.674 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1_spc-and-methanol.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (16 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (96 ms) 68: [ RUN ] Checking/InitialConstraintsTest.Works/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_input.mdp]: @@ -66216,7 +66255,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to -1207959591 +68: Setting the LD random seed to -1231554692 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -66243,17 +66282,17 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.014 0.007 199.0 +68: Time: 0.063 0.031 199.4 68: (ns/day) (hour/ns) -68: Performance: 24.795 0.968 +68: Performance: 5.507 4.358 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_spc-and-methanol.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (12 ms) -68: [----------] 3 tests from Checking/InitialConstraintsTest (51 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (41 ms) +68: [----------] 3 tests from Checking/InitialConstraintsTest (404 ms total) 68: 68: [----------] Global test environment tear-down -68: [==========] 76 tests from 13 test suites ran. (18596 ms total) +68: [==========] 76 tests from 13 test suites ran. (35663 ms total) 68: [ PASSED ] 76 tests. -68/92 Test #68: MdrunIOTests .............................. Passed 18.61 sec +68/92 Test #68: MdrunIOTests .............................. Passed 35.69 sec test 69 Start 69: MdrunTestsOneRank @@ -66305,7 +66344,7 @@ 69: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 69: starting mdrun 'Channel_coco in octane membrane' 69: 2 steps, 0.0 ps. -69: Setting the LD random seed to 2129133527 +69: Setting the LD random seed to -620789778 69: 69: Generated 330891 of the 330891 non-bonded parameter combinations 69: @@ -66349,13 +66388,13 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 36 % of the run time was spent in pair search, +69: NOTE: 21 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.219 0.110 199.8 +69: Time: 0.643 0.322 199.9 69: (ns/day) (hour/ns) -69: Performance: 11.813 2.032 +69: Performance: 4.026 5.961 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 69: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps @@ -66381,15 +66420,12 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 19 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.173 0.087 199.8 +69: Time: 0.569 0.285 199.9 69: (ns/day) (hour/ns) -69: Performance: 14.964 1.604 -69: [ OK ] CompelTest.SwapCanRun (518 ms) -69: [----------] 1 test from CompelTest (518 ms total) +69: Performance: 4.552 5.273 +69: [ OK ] CompelTest.SwapCanRun (2500 ms) +69: [----------] 1 test from CompelTest (2500 ms total) 69: 69: [----------] 6 tests from BondedInteractionsTest 69: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -66432,14 +66468,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 24 % of the run time was spent in pair search, +69: NOTE: 23 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 185.2 +69: Time: 0.001 0.000 186.9 69: (ns/day) (hour/ns) -69: Performance: 304.017 0.079 -69: Setting the LD random seed to 1979661951 +69: Performance: 290.142 0.083 +69: Setting the LD random seed to -163857121 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -66448,7 +66484,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.NormalBondWorks (5 ms) +69: [ OK ] BondedInteractionsTest.NormalBondWorks (6 ms) 69: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: @@ -66489,14 +66525,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 17 % of the run time was spent in pair search, +69: NOTE: 22 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 183.3 +69: Time: 0.001 0.000 187.7 69: (ns/day) (hour/ns) -69: Performance: 343.496 0.070 -69: Setting the LD random seed to -4456449 +69: Performance: 293.669 0.082 +69: Setting the LD random seed to 1543446015 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -66546,14 +66582,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 15 % of the run time was spent in pair search, +69: NOTE: 23 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 188.9 +69: Time: 0.001 0.000 186.5 69: (ns/day) (hour/ns) -69: Performance: 232.002 0.103 -69: Setting the LD random seed to -93340865 +69: Performance: 309.998 0.077 +69: Setting the LD random seed to -1074287129 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -66603,14 +66639,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 22 % of the run time was spent in pair search, +69: NOTE: 23 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 183.0 +69: Time: 0.001 0.000 186.4 69: (ns/day) (hour/ns) -69: Performance: 341.553 0.070 -69: Setting the LD random seed to 1542553047 +69: Performance: 308.941 0.078 +69: Setting the LD random seed to -814878738 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -66619,7 +66655,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (7 ms) +69: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (30 ms) 69: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: @@ -66660,14 +66696,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 22 % of the run time was spent in pair search, +69: NOTE: 23 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 184.3 +69: Time: 0.001 0.000 187.1 69: (ns/day) (hour/ns) -69: Performance: 356.681 0.067 -69: Setting the LD random seed to -33948165 +69: Performance: 306.589 0.078 +69: Setting the LD random seed to 1148701606 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -66676,7 +66712,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.NormalDihedralWorks (6 ms) +69: [ OK ] BondedInteractionsTest.NormalDihedralWorks (5 ms) 69: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: @@ -66717,14 +66753,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 21 % of the run time was spent in pair search, +69: NOTE: 18 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 185.2 +69: Time: 0.001 0.000 189.0 69: (ns/day) (hour/ns) -69: Performance: 326.476 0.074 -69: Setting the LD random seed to 2121198743 +69: Performance: 238.100 0.101 +69: Setting the LD random seed to -851443715 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -66733,8 +66769,8 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (6 ms) -69: [----------] 6 tests from BondedInteractionsTest (37 ms total) +69: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (5 ms) +69: [----------] 6 tests from BondedInteractionsTest (59 ms total) 69: 69: [----------] 2 tests from BoxDeformationTest 69: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -66770,26 +66806,26 @@ 69: starting mdrun 'Argon' 69: 0 steps, 0.0 ps. 69: -69: NOTE: 33 % of the run time was spent in pair search, +69: NOTE: 27 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 172.8 +69: Time: 0.000 0.000 161.6 69: (ns/day) (hour/ns) -69: Performance: 735.067 0.033 +69: Performance: 725.501 0.033 69: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -29360129 +69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1694564883 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: -69: Setting gen_seed to -1410548365 +69: Setting gen_seed to -4212803 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (5 ms) +69: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (51 ms) 69: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: @@ -66818,7 +66854,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 20 steps, 0.0 ps. -69: Setting the LD random seed to -17006602 +69: Setting the LD random seed to -536871181 69: 69: Generated 330891 of the 330891 non-bonded parameter combinations 69: @@ -66839,12 +66875,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.048 0.024 199.4 +69: Time: 0.516 0.258 199.9 69: (ns/day) (hour/ns) -69: Performance: 152.192 0.158 +69: Performance: 14.056 1.707 69: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (322 ms) -69: [----------] 2 tests from BoxDeformationTest (328 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (620 ms) +69: [----------] 2 tests from BoxDeformationTest (672 ms total) 69: 69: [----------] 1 test from PositionRestraintCommTest 69: [ RUN ] PositionRestraintCommTest.PositionRestraintsTwoCOMs @@ -66894,7 +66930,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'Channel_coco in octane membrane' 69: 10 steps, 0.0 ps. -69: Setting the LD random seed to -1116340229 +69: Setting the LD random seed to -17186945 69: 69: Generated 330891 of the 330891 non-bonded parameter combinations 69: @@ -66933,16 +66969,13 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 14 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.200 0.100 199.8 +69: Time: 0.754 0.377 199.9 69: (ns/day) (hour/ns) -69: Performance: 18.967 1.265 +69: Performance: 5.041 4.761 69: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (387 ms) -69: [----------] 1 test from PositionRestraintCommTest (387 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (730 ms) +69: [----------] 1 test from PositionRestraintCommTest (730 ms total) 69: 69: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 69: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -66981,7 +67014,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -17498249 +69: Setting the LD random seed to -524289 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -67004,9 +67037,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.034 0.017 199.2 +69: Time: 2.469 1.235 200.0 69: (ns/day) (hour/ns) -69: Performance: 24.992 0.960 +69: Performance: 0.350 68.584 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -67042,7 +67075,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -336003121 +69: Setting the LD random seed to -1401764481 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -67065,9 +67098,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.016 0.008 198.3 +69: Time: 1.827 0.914 200.0 69: (ns/day) (hour/ns) -69: Performance: 54.463 0.441 +69: Performance: 0.473 50.767 69: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) @@ -67075,7 +67108,7 @@ 69: 69: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (492 ms) +69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (3087 ms) 69: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: @@ -67112,7 +67145,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -1327235 +69: Setting the LD random seed to -2753363 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -67135,9 +67168,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.036 0.018 199.1 +69: Time: 1.492 0.746 200.0 69: (ns/day) (hour/ns) -69: Performance: 23.667 1.014 +69: Performance: 0.579 41.459 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -67175,7 +67208,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -572663879 +69: Setting the LD random seed to -40403013 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -67198,17 +67231,17 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.015 0.007 197.8 +69: Time: 1.704 0.852 200.0 69: (ns/day) (hour/ns) -69: Performance: 58.438 0.411 +69: Performance: 0.507 47.342 69: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 69: 69: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (58 ms) -69: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (551 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (1921 ms) +69: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (5008 ms total) 69: 69: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 69: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -67240,7 +67273,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -1677860871 +69: Setting the LD random seed to 2146828029 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -67257,9 +67290,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.093 0.047 199.5 +69: Time: 2.760 1.380 200.0 69: (ns/day) (hour/ns) -69: Performance: 9.231 2.600 +69: Performance: 0.313 76.681 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -67290,7 +67323,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to 1836824253 +69: Setting the LD random seed to -639000779 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -67307,17 +67340,17 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.024 0.012 197.9 +69: Time: 1.839 0.920 200.0 69: (ns/day) (hour/ns) -69: Performance: 35.287 0.680 +69: Performance: 0.470 51.095 69: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 69: 69: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (75 ms) -69: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (75 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (2482 ms) +69: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (2482 ms total) 69: 69: [----------] 12 tests from FreezeWorks/FreezeGroupTest 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -67397,12 +67430,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.022 0.011 198.3 +69: Time: 1.536 0.768 200.0 69: (ns/day) (hour/ns) -69: Performance: 70.691 0.340 +69: Performance: 1.012 23.713 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (24 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (883 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -67479,12 +67512,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.025 0.012 198.5 +69: Time: 2.763 1.382 200.0 69: (ns/day) (hour/ns) -69: Performance: 62.621 0.383 +69: Performance: 0.563 42.640 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (28 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (1404 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -67562,12 +67595,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.024 0.012 198.8 +69: Time: 1.307 0.654 199.9 69: (ns/day) (hour/ns) -69: Performance: 63.558 0.378 +69: Performance: 1.189 20.185 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (30 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (843 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: @@ -67645,12 +67678,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.016 0.008 197.4 +69: Time: 1.596 0.798 200.0 69: (ns/day) (hour/ns) -69: Performance: 93.260 0.257 +69: Performance: 0.974 24.631 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (31 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (902 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: @@ -67727,12 +67760,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.010 0.005 196.4 +69: Time: 1.543 0.771 200.0 69: (ns/day) (hour/ns) -69: Performance: 145.700 0.165 +69: Performance: 1.008 23.809 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (19 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (786 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 69: ./src/programs/mdrun/tests/freezegroups.cpp:209: Skipped 69: Parrinello-Rahman is not implemented in md-vv. @@ -67809,12 +67842,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.010 0.005 197.9 +69: Time: 1.340 0.670 200.0 69: (ns/day) (hour/ns) -69: Performance: 146.921 0.163 +69: Performance: 1.160 20.689 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (20 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (696 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -67887,12 +67920,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.010 0.005 195.9 +69: Time: 2.033 1.016 200.0 69: (ns/day) (hour/ns) -69: Performance: 149.775 0.160 +69: Performance: 0.765 31.373 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (19 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (1171 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -67965,12 +67998,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.010 0.005 195.9 +69: Time: 5.109 2.555 200.0 69: (ns/day) (hour/ns) -69: Performance: 150.119 0.160 +69: Performance: 0.304 78.843 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (19 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (2667 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -68041,12 +68074,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.009 0.004 197.5 +69: Time: 1.429 0.715 200.0 69: (ns/day) (hour/ns) -69: Performance: 180.342 0.133 +69: Performance: 1.088 22.064 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (35 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (771 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -68117,12 +68150,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.012 0.006 197.1 +69: Time: 0.615 0.308 199.9 69: (ns/day) (hour/ns) -69: Performance: 123.644 0.194 +69: Performance: 2.527 9.498 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (38 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (400 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -68193,13 +68226,13 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.012 0.006 198.5 +69: Time: 1.064 0.532 200.0 69: (ns/day) (hour/ns) -69: Performance: 125.100 0.192 +69: Performance: 1.461 16.425 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (36 ms) -69: [----------] 12 tests from FreezeWorks/FreezeGroupTest (305 ms total) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (569 ms) +69: [----------] 12 tests from FreezeWorks/FreezeGroupTest (11098 ms total) 69: 69: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -68246,7 +68279,7 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Setting gen_seed to -1704100901 +69: Setting gen_seed to -1196441862 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: @@ -68255,11 +68288,11 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.009 0.005 197.7 +69: Time: 2.166 1.083 200.0 69: (ns/day) (hour/ns) -69: Performance: 339.138 0.071 +69: Performance: 1.436 16.713 69: -69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (11 ms) +69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (1128 ms) 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -68303,7 +68336,7 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Setting gen_seed to -92545803 +69: Setting gen_seed to -1155534863 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: @@ -68312,11 +68345,11 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.010 0.005 197.8 +69: Time: 0.178 0.089 199.8 69: (ns/day) (hour/ns) -69: Performance: 321.329 0.075 +69: Performance: 17.483 1.373 69: -69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (10 ms) +69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (102 ms) 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -68361,7 +68394,7 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Setting gen_seed to 1006599678 +69: Setting gen_seed to 2141192115 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: @@ -68370,11 +68403,11 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.011 0.005 198.0 +69: Time: 0.151 0.076 199.8 69: (ns/day) (hour/ns) -69: Performance: 285.083 0.084 +69: Performance: 20.569 1.167 69: -69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (11 ms) +69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (97 ms) 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -68418,7 +68451,7 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Setting gen_seed to -1075062931 +69: Setting gen_seed to -1073793555 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: @@ -68427,19 +68460,19 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.010 0.005 198.0 +69: Time: 0.288 0.144 199.9 69: (ns/day) (hour/ns) -69: Performance: 301.195 0.080 +69: Performance: 10.778 2.227 69: -69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (12 ms) -69: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (46 ms total) +69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (151 ms) +69: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (1479 ms total) 69: 69: [----------] Global test environment tear-down -69: [==========] 29 tests from 8 test suites ran. (2547 ms total) +69: [==========] 29 tests from 8 test suites ran. (24539 ms total) 69: [ PASSED ] 28 tests. 69: [ SKIPPED ] 1 test, listed below: 69: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -69/92 Test #69: MdrunTestsOneRank ......................... Passed 2.56 sec +69/92 Test #69: MdrunTestsOneRank ......................... Passed 24.56 sec test 70 Start 70: MdrunTestsTwoRanks @@ -68491,7 +68524,7 @@ 70: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 70: starting mdrun 'Channel_coco in octane membrane' 70: 2 steps, 0.0 ps. -70: Setting the LD random seed to 2141101823 +70: Setting the LD random seed to -1207993385 70: 70: Generated 330891 of the 330891 non-bonded parameter combinations 70: @@ -68538,15 +68571,15 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 3.2%. +70: Average load imbalance: 11.8%. 70: The balanceable part of the MD step is 19%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 0.6%. +70: Part of the total run time spent waiting due to load imbalance: 2.3%. 70: 70: 70: Core t (s) Wall t (s) (%) -70: Time: 5.822 1.456 399.9 +70: Time: 1.590 0.398 399.8 70: (ns/day) (hour/ns) -70: Performance: 0.890 26.959 +70: Performance: 3.259 7.365 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps @@ -68572,15 +68605,12 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 18 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.211 0.053 399.3 +70: Time: 0.619 0.155 399.6 70: (ns/day) (hour/ns) -70: Performance: 24.563 0.977 -70: [ OK ] CompelTest.SwapCanRun (1819 ms) -70: [----------] 1 test from CompelTest (1819 ms total) +70: Performance: 8.373 2.866 +70: [ OK ] CompelTest.SwapCanRun (880 ms) +70: [----------] 1 test from CompelTest (880 ms total) 70: 70: [----------] 6 tests from BondedInteractionsTest 70: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -68623,15 +68653,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 22 % of the run time was spent in domain decomposition, -70: 12 % of the run time was spent in pair search, +70: NOTE: 23 % of the run time was spent in domain decomposition, +70: 15 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.000 371.1 +70: Time: 0.002 0.000 379.5 70: (ns/day) (hour/ns) -70: Performance: 194.154 0.124 -70: Setting the LD random seed to 926865343 +70: Performance: 201.944 0.119 +70: Setting the LD random seed to -235931649 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -68640,7 +68670,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.NormalBondWorks (6 ms) +70: [ OK ] BondedInteractionsTest.NormalBondWorks (10 ms) 70: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: @@ -68681,15 +68711,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 25 % of the run time was spent in domain decomposition, -70: 14 % of the run time was spent in pair search, +70: NOTE: 20 % of the run time was spent in domain decomposition, +70: 15 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.000 377.3 +70: Time: 0.002 0.000 378.0 70: (ns/day) (hour/ns) -70: Performance: 203.589 0.118 -70: Setting the LD random seed to 2095546359 +70: Performance: 211.367 0.114 +70: Setting the LD random seed to -671195329 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -68698,7 +68728,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.TabulatedBondWorks (7 ms) +70: [ OK ] BondedInteractionsTest.TabulatedBondWorks (9 ms) 70: [ RUN ] BondedInteractionsTest.NormalAngleWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: @@ -68739,15 +68769,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 24 % of the run time was spent in domain decomposition, -70: 15 % of the run time was spent in pair search, +70: NOTE: 17 % of the run time was spent in domain decomposition, +70: 17 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.000 377.9 +70: Time: 0.002 0.000 381.7 70: (ns/day) (hour/ns) -70: Performance: 209.776 0.114 -70: Setting the LD random seed to 1000308207 +70: Performance: 184.140 0.130 +70: Setting the LD random seed to -814223363 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -68756,7 +68786,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.NormalAngleWorks (6 ms) +70: [ OK ] BondedInteractionsTest.NormalAngleWorks (10 ms) 70: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: @@ -68797,15 +68827,18 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 25 % of the run time was spent in domain decomposition, -70: 13 % of the run time was spent in pair search, +70: NOTE: 23 % of the run time was spent in domain decomposition, +70: 17 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: +70: NOTE: 5 % of the run time was spent communicating energies, +70: you might want to increase some nst* mdp options +70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 379.0 +70: Time: 0.001 0.000 381.3 70: (ns/day) (hour/ns) -70: Performance: 226.492 0.106 -70: Setting the LD random seed to 2111307199 +70: Performance: 268.237 0.089 +70: Setting the LD random seed to 2113896383 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -68814,7 +68847,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (6 ms) +70: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (13 ms) 70: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: @@ -68855,15 +68888,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 23 % of the run time was spent in domain decomposition, -70: 13 % of the run time was spent in pair search, +70: NOTE: 8 % of the run time was spent in domain decomposition, +70: 24 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.000 345.8 +70: Time: 0.004 0.001 390.4 70: (ns/day) (hour/ns) -70: Performance: 184.281 0.130 -70: Setting the LD random seed to 1547166975 +70: Performance: 79.185 0.303 +70: Setting the LD random seed to -1207965205 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -68872,7 +68905,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.NormalDihedralWorks (5 ms) +70: [ OK ] BondedInteractionsTest.NormalDihedralWorks (10 ms) 70: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: @@ -68913,15 +68946,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 19 % of the run time was spent in domain decomposition, -70: 15 % of the run time was spent in pair search, +70: NOTE: 20 % of the run time was spent in domain decomposition, +70: 14 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.000 379.2 +70: Time: 0.002 0.000 379.5 70: (ns/day) (hour/ns) -70: Performance: 210.141 0.114 -70: Setting the LD random seed to -1418592771 +70: Performance: 178.078 0.135 +70: Setting the LD random seed to 871824783 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -68930,8 +68963,8 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (7 ms) -70: [----------] 6 tests from BondedInteractionsTest (40 ms total) +70: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (9 ms) +70: [----------] 6 tests from BondedInteractionsTest (63 ms total) 70: 70: [----------] 2 tests from BoxDeformationTest 70: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -68967,30 +69000,27 @@ 70: starting mdrun 'Argon' 70: 0 steps, 0.0 ps. 70: -70: NOTE: 20 % of the run time was spent in domain decomposition, -70: 13 % of the run time was spent in pair search, +70: NOTE: 19 % of the run time was spent in domain decomposition, +70: 28 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: -70: NOTE: 6 % of the run time was spent communicating energies, -70: you might want to increase some nst* mdp options -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 289.6 +70: Time: 0.001 0.000 303.6 70: (ns/day) (hour/ns) -70: Performance: 347.948 0.069 +70: Performance: 554.534 0.043 70: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -387457041 +70: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1093174130 70: 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: -70: Setting gen_seed to 1945976831 +70: Setting gen_seed to 1593813679 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (8 ms) +70: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (7 ms) 70: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: @@ -69019,7 +69049,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 20 steps, 0.0 ps. -70: Setting the LD random seed to -51519491 +70: Setting the LD random seed to 2128600443 70: 70: Generated 330891 of the 330891 non-bonded parameter combinations 70: @@ -69041,19 +69071,19 @@ 70: 70: 70: Dynamic load balancing report: -70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 0.6%. -70: The balanceable part of the MD step is 49%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 0.3%. +70: DLB got disabled because it was unsuitable to use. +70: Average load imbalance: 10.9%. +70: The balanceable part of the MD step is 45%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 4.9%. 70: 70: 70: Core t (s) Wall t (s) (%) -70: Time: 1.465 0.367 399.5 +70: Time: 0.229 0.057 399.2 70: (ns/day) (hour/ns) -70: Performance: 9.897 2.425 +70: Performance: 63.383 0.379 70: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (602 ms) -70: [----------] 2 tests from BoxDeformationTest (611 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (314 ms) +70: [----------] 2 tests from BoxDeformationTest (322 ms total) 70: 70: [----------] 1 test from PositionRestraintCommTest 70: [ RUN ] PositionRestraintCommTest.PositionRestraintsTwoCOMs @@ -69103,7 +69133,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Channel_coco in octane membrane' 70: 10 steps, 0.0 ps. -70: Setting the LD random seed to -32917 +70: Setting the LD random seed to -301480854 70: 70: Generated 330891 of the 330891 non-bonded parameter combinations 70: @@ -69142,16 +69172,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 42 % of the run time was spent communicating energies, +70: NOTE: 48 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.959 0.240 399.8 +70: Time: 5.490 1.373 399.9 70: (ns/day) (hour/ns) -70: Performance: 7.925 3.029 +70: Performance: 1.385 17.330 70: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (604 ms) -70: [----------] 1 test from PositionRestraintCommTest (604 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (1761 ms) +70: [----------] 1 test from PositionRestraintCommTest (1761 ms total) 70: 70: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 70: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -69190,7 +69220,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to 1404042235 +70: Setting the LD random seed to -41976966 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: @@ -69212,13 +69242,13 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 42 % of the run time was spent communicating energies, +70: NOTE: 48 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.043 0.011 396.5 +70: Time: 0.186 0.047 398.8 70: (ns/day) (hour/ns) -70: Performance: 40.134 0.598 +70: Performance: 9.288 2.584 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -69254,7 +69284,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -873464481 +70: Setting the LD random seed to -275269638 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: @@ -69276,13 +69306,13 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 42 % of the run time was spent communicating energies, +70: NOTE: 48 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.027 0.007 395.3 +70: Time: 0.154 0.039 398.5 70: (ns/day) (hour/ns) -70: Performance: 64.147 0.374 +70: Performance: 11.172 2.148 70: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) @@ -69290,7 +69320,7 @@ 70: 70: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (380 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (498 ms) 70: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: @@ -69327,7 +69357,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -591401011 +70: Setting the LD random seed to -1712342668 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: @@ -69349,13 +69379,13 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 42 % of the run time was spent communicating energies, +70: NOTE: 46 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.028 0.007 396.4 +70: Time: 0.081 0.020 397.5 70: (ns/day) (hour/ns) -70: Performance: 60.731 0.395 +70: Performance: 21.153 1.135 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -69393,7 +69423,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -537018931 +70: Setting the LD random seed to -15549493 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: @@ -69415,21 +69445,21 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 41 % of the run time was spent communicating energies, +70: NOTE: 42 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.020 0.005 391.8 +70: Time: 0.075 0.019 397.2 70: (ns/day) (hour/ns) -70: Performance: 83.157 0.289 +70: Performance: 22.769 1.054 70: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 70: 70: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (44 ms) -70: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (425 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (90 ms) +70: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (589 ms total) 70: 70: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 70: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -69461,7 +69491,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -539729989 +70: Setting the LD random seed to -268665093 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -69477,13 +69507,13 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 45 % of the run time was spent communicating energies, +70: NOTE: 49 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.030 0.008 395.4 +70: Time: 0.088 0.022 397.5 70: (ns/day) (hour/ns) -70: Performance: 57.025 0.421 +70: Performance: 19.615 1.224 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -69514,7 +69544,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -404783113 +70: Setting the LD random seed to -287657063 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -69530,21 +69560,21 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 47 % of the run time was spent communicating energies, +70: NOTE: 49 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.027 0.007 394.6 +70: Time: 0.098 0.025 397.5 70: (ns/day) (hour/ns) -70: Performance: 62.070 0.387 +70: Performance: 17.589 1.364 70: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 70: 70: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (41 ms) -70: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (41 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (79 ms) +70: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (79 ms total) 70: 70: [----------] 12 tests from FreezeWorks/FreezeGroupTest 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -69626,21 +69656,21 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 16.7%. -70: The balanceable part of the MD step is 27%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 4.5%. +70: Average load imbalance: 1.3%. +70: The balanceable part of the MD step is 47%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 0.6%. 70: 70: -70: NOTE: 41 % of the run time was spent communicating energies, +70: NOTE: 43 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.024 0.006 394.4 +70: Time: 0.041 0.010 394.4 70: (ns/day) (hour/ns) -70: Performance: 125.396 0.191 +70: Performance: 74.752 0.321 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (19 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (30 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -69719,21 +69749,27 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 13.2%. -70: The balanceable part of the MD step is 38%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 5.0%. +70: Average load imbalance: 16.3%. +70: The balanceable part of the MD step is 35%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 5.7%. 70: +70: NOTE: 5.7 % of the available CPU time was lost due to load imbalance +70: in the domain decomposition. +70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +70: You can also consider manually changing the decomposition (option -dd); +70: e.g. by using fewer domains along the box dimension in which there is +70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 42 % of the run time was spent communicating energies, +70: NOTE: 46 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.019 0.005 393.3 +70: Time: 0.092 0.023 392.6 70: (ns/day) (hour/ns) -70: Performance: 161.300 0.149 +70: Performance: 33.132 0.724 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (17 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (42 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -69813,21 +69849,27 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 15.0%. -70: The balanceable part of the MD step is 32%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 4.8%. +70: Average load imbalance: 13.8%. +70: The balanceable part of the MD step is 45%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 6.2%. 70: +70: NOTE: 6.2 % of the available CPU time was lost due to load imbalance +70: in the domain decomposition. +70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +70: You can also consider manually changing the decomposition (option -dd); +70: e.g. by using fewer domains along the box dimension in which there is +70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 45 % of the run time was spent communicating energies, +70: NOTE: 44 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.022 0.006 394.0 +70: Time: 0.040 0.010 395.5 70: (ns/day) (hour/ns) -70: Performance: 141.120 0.170 +70: Performance: 76.762 0.313 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (16 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (29 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: @@ -69907,27 +69949,27 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 19.8%. +70: Average load imbalance: 10.5%. 70: The balanceable part of the MD step is 49%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 9.6%. +70: Part of the total run time spent waiting due to load imbalance: 5.2%. 70: -70: NOTE: 9.6 % of the available CPU time was lost due to load imbalance +70: NOTE: 5.2 % of the available CPU time was lost due to load imbalance 70: in the domain decomposition. 70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 70: You can also consider manually changing the decomposition (option -dd); 70: e.g. by using fewer domains along the box dimension in which there is 70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 41 % of the run time was spent communicating energies, +70: NOTE: 48 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.023 0.006 393.4 +70: Time: 0.139 0.035 398.8 70: (ns/day) (hour/ns) -70: Performance: 135.624 0.177 +70: Performance: 22.342 1.074 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (16 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (59 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: @@ -70006,27 +70048,21 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 13.8%. -70: The balanceable part of the MD step is 44%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 6.1%. +70: Average load imbalance: 6.8%. +70: The balanceable part of the MD step is 39%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 2.7%. 70: -70: NOTE: 6.1 % of the available CPU time was lost due to load imbalance -70: in the domain decomposition. -70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -70: You can also consider manually changing the decomposition (option -dd); -70: e.g. by using fewer domains along the box dimension in which there is -70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 41 % of the run time was spent communicating energies, +70: NOTE: 50 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.021 0.005 393.6 +70: Time: 3.601 0.900 399.9 70: (ns/day) (hour/ns) -70: Performance: 144.072 0.167 +70: Performance: 0.864 27.787 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (15 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (923 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 70: ./src/programs/mdrun/tests/freezegroups.cpp:209: Skipped 70: Parrinello-Rahman is not implemented in md-vv. @@ -70102,16 +70138,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 43 % of the run time was spent communicating energies, +70: NOTE: 47 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.020 0.005 391.9 +70: Time: 0.065 0.016 397.8 70: (ns/day) (hour/ns) -70: Performance: 150.608 0.159 +70: Performance: 47.261 0.508 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (18 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (30 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -70183,16 +70219,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 42 % of the run time was spent communicating energies, +70: NOTE: 48 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.025 0.006 396.9 +70: Time: 0.136 0.034 398.8 70: (ns/day) (hour/ns) -70: Performance: 125.621 0.191 +70: Performance: 22.724 1.056 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (20 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (55 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -70264,16 +70300,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 44 % of the run time was spent communicating energies, +70: NOTE: 49 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.024 0.006 392.4 +70: Time: 0.150 0.038 398.9 70: (ns/day) (hour/ns) -70: Performance: 129.399 0.185 +70: Performance: 20.719 1.158 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (19 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (52 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -70343,16 +70379,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 44 % of the run time was spent communicating energies, +70: NOTE: 46 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.023 0.006 394.7 +70: Time: 0.052 0.013 398.3 70: (ns/day) (hour/ns) -70: Performance: 132.256 0.181 +70: Performance: 59.125 0.406 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (35 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (58 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -70422,16 +70458,20 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 41 % of the run time was spent communicating energies, +70: NOTE: 33 % of the run time was spent in domain decomposition, +70: 8 % of the run time was spent in pair search, +70: you might want to increase nstlist (this has no effect on accuracy) +70: +70: NOTE: 22 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.020 0.005 393.9 +70: Time: 0.352 0.090 391.8 70: (ns/day) (hour/ns) -70: Performance: 153.273 0.157 +70: Performance: 8.651 2.774 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (34 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (258 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -70501,17 +70541,21 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 43 % of the run time was spent communicating energies, +70: NOTE: 11 % of the run time was spent in domain decomposition, +70: 0 % of the run time was spent in pair search, +70: you might want to increase nstlist (this has no effect on accuracy) +70: +70: NOTE: 8 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.022 0.006 395.1 +70: Time: 3.132 0.786 398.3 70: (ns/day) (hour/ns) -70: Performance: 137.450 0.175 +70: Performance: 0.989 24.266 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (37 ms) -70: [----------] 12 tests from FreezeWorks/FreezeGroupTest (251 ms total) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (959 ms) +70: [----------] 12 tests from FreezeWorks/FreezeGroupTest (2501 ms total) 70: 70: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -70558,7 +70602,7 @@ 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: -70: Setting gen_seed to -1143157 +70: Setting gen_seed to -8741938 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -70569,20 +70613,24 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 3.1%. -70: The balanceable part of the MD step is 38%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 1.2%. +70: Average load imbalance: 6.9%. +70: The balanceable part of the MD step is 1%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 0.0%. 70: 70: -70: NOTE: 44 % of the run time was spent communicating energies, +70: NOTE: 23 % of the run time was spent in domain decomposition, +70: 7 % of the run time was spent in pair search, +70: you might want to increase nstlist (this has no effect on accuracy) +70: +70: NOTE: 28 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.021 0.005 394.6 +70: Time: 0.334 0.089 375.2 70: (ns/day) (hour/ns) -70: Performance: 294.186 0.082 +70: Performance: 17.453 1.375 70: -70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (14 ms) +70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (240 ms) 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -70626,7 +70674,7 @@ 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: -70: Setting gen_seed to -1073907377 +70: Setting gen_seed to 334098415 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -70637,20 +70685,20 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 0.6%. -70: The balanceable part of the MD step is 36%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 0.2%. +70: Average load imbalance: 1.8%. +70: The balanceable part of the MD step is 27%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 0.5%. 70: 70: -70: NOTE: 45 % of the run time was spent communicating energies, +70: NOTE: 52 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.019 0.005 394.2 +70: Time: 0.239 0.060 397.7 70: (ns/day) (hour/ns) -70: Performance: 318.039 0.075 +70: Performance: 25.913 0.926 70: -70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (10 ms) +70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (270 ms) 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -70695,7 +70743,7 @@ 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: -70: Setting gen_seed to -202639377 +70: Setting gen_seed to 1383464431 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -70706,20 +70754,20 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 10.1%. -70: The balanceable part of the MD step is 42%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 4.3%. +70: Average load imbalance: 5.4%. +70: The balanceable part of the MD step is 35%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 1.9%. 70: 70: -70: NOTE: 44 % of the run time was spent communicating energies, +70: NOTE: 36 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.024 0.006 395.3 +70: Time: 0.237 0.059 398.8 70: (ns/day) (hour/ns) -70: Performance: 252.883 0.095 +70: Performance: 26.185 0.917 70: -70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (12 ms) +70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (95 ms) 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -70763,7 +70811,7 @@ 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: -70: Setting gen_seed to -289441810 +70: Setting gen_seed to 2145378175 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -70774,28 +70822,34 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 6.7%. -70: The balanceable part of the MD step is 45%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 3.0%. +70: Average load imbalance: 68.4%. +70: The balanceable part of the MD step is 20%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 13.7%. 70: +70: NOTE: 13.7 % of the available CPU time was lost due to load imbalance +70: in the domain decomposition. +70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +70: You can also consider manually changing the decomposition (option -dd); +70: e.g. by using fewer domains along the box dimension in which there is +70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 45 % of the run time was spent communicating energies, +70: NOTE: 38 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.029 0.007 395.9 +70: Time: 0.856 0.215 397.4 70: (ns/day) (hour/ns) -70: Performance: 212.496 0.113 +70: Performance: 7.224 3.322 70: -70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (14 ms) -70: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (52 ms total) +70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (351 ms) +70: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (958 ms total) 70: 70: [----------] Global test environment tear-down -70: [==========] 29 tests from 8 test suites ran. (4151 ms total) +70: [==========] 29 tests from 8 test suites ran. (7680 ms total) 70: [ PASSED ] 28 tests. 70: [ SKIPPED ] 1 test, listed below: 70: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -70/92 Test #70: MdrunTestsTwoRanks ........................ Passed 4.17 sec +70/92 Test #70: MdrunTestsTwoRanks ........................ Passed 7.71 sec test 71 Start 71: MdrunSingleRankAlgorithmsTests @@ -70838,7 +70892,7 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Alanine dipeptide in vacuo' 71: 200 steps, 0.4 ps. -71: Setting the LD random seed to -201491977 +71: Setting the LD random seed to 2145385213 71: 71: Generated 2145 of the 2145 non-bonded parameter combinations 71: @@ -70873,11 +70927,11 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.035 0.017 198.8 +71: Time: 0.086 0.044 198.1 71: (ns/day) (hour/ns) -71: Performance: 1991.088 0.012 -71: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (41 ms) -71: [----------] 1 test from DispersionCorrectionTest (42 ms total) +71: Performance: 797.778 0.030 +71: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (124 ms) +71: [----------] 1 test from DispersionCorrectionTest (124 ms total) 71: 71: [----------] 1 test from OriresTest 71: [ RUN ] OriresTest.OriresCanRun @@ -70907,7 +70961,7 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'GUANINE NUCLEOTIDE-BINDING PROTEIN G(T), ALPHA-1' 71: 10 steps, 0.0 ps. -71: Setting the LD random seed to 1978654699 +71: Setting the LD random seed to -34799657 71: 71: Generated 2145 of the 2145 non-bonded parameter combinations 71: @@ -70936,11 +70990,11 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.250 0.125 199.9 +71: Time: 0.065 0.032 199.1 71: (ns/day) (hour/ns) -71: Performance: 15.194 1.580 -71: [ OK ] OriresTest.OriresCanRun (489 ms) -71: [----------] 1 test from OriresTest (489 ms total) +71: Performance: 58.644 0.409 +71: [ OK ] OriresTest.OriresCanRun (621 ms) +71: [----------] 1 test from OriresTest (621 ms total) 71: 71: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest 71: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 @@ -70973,7 +71027,7 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Dipoles' 71: 20 steps, 0.1 ps. -71: Setting the LD random seed to -1107298433 +71: Setting the LD random seed to 2045750581 71: 71: Generated 1 of the 1 non-bonded parameter combinations 71: @@ -70994,13 +71048,13 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.038 0.019 199.1 +71: Time: 1.841 0.921 200.0 71: (ns/day) (hour/ns) -71: Performance: 238.778 0.101 +71: Performance: 4.927 4.871 71: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 trr version: GMX_trn_file (single precision) 71: -71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (645 ms) +71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (1731 ms) 71: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/1 71: Test system 'epsilon-surface-constraint' cannot run with 1 ranks. 71: The supported numbers are > 1. @@ -71045,7 +71099,7 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Dipoles' 71: 20 steps, 0.1 ps. -71: Setting the LD random seed to -344129986 +71: Setting the LD random seed to -13118980 71: 71: Generated 1 of the 1 non-bonded parameter combinations 71: @@ -71064,18 +71118,18 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.025 0.013 198.7 +71: Time: 7.927 3.964 200.0 71: (ns/day) (hour/ns) -71: Performance: 362.436 0.066 +71: Performance: 1.144 20.971 71: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 -71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (223 ms) -71: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (869 ms total) +71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (4228 ms) +71: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (5961 ms total) 71: 71: [----------] Global test environment tear-down -71: [==========] 5 tests from 3 test suites ran. (1509 ms total) +71: [==========] 5 tests from 3 test suites ran. (6974 ms total) 71: [ PASSED ] 5 tests. -71/92 Test #71: MdrunSingleRankAlgorithmsTests ............ Passed 1.52 sec +71/92 Test #71: MdrunSingleRankAlgorithmsTests ............ Passed 7.00 sec test 72 Start 72: Minimize1RankTests @@ -71147,7 +71201,7 @@ 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (249 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (487 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -71213,7 +71267,7 @@ 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (209 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (279 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -71279,7 +71333,7 @@ 72: turning H bonds into constraints... 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (52 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (201 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -71352,7 +71406,7 @@ 72: turning H bonds into constraints... 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (50 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (176 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -71434,7 +71488,7 @@ 72: Converted 15 Constraints with virtual sites to connections, 7 left 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (9 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (21 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -71523,8 +71577,8 @@ 72: Converted 15 Constraints with virtual sites to connections, 7 left 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (13 ms) -72: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (586 ms total) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (20 ms) +72: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (1191 ms total) 72: 72: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -71577,7 +71631,7 @@ 72: Excluding 1 bonded neighbours molecule type 'Argon' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (6 ms) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (107 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -71631,7 +71685,7 @@ 72: Excluding 1 bonded neighbours molecule type 'Argon' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (5 ms) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (13 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -71695,7 +71749,7 @@ 72: Excluding 1 bonded neighbours molecule type 'Argon' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (5 ms) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (23 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -71759,7 +71813,7 @@ 72: Excluding 3 bonded neighbours molecule type 'Glycine' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (53 ms) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (99 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -71826,7 +71880,7 @@ 72: Excluding 3 bonded neighbours molecule type 'Glycine' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (52 ms) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (81 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -71911,13 +71965,13 @@ 72: Excluding 3 bonded neighbours molecule type 'Glycine' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (53 ms) -72: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (177 ms total) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (89 ms) +72: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (415 ms total) 72: 72: [----------] Global test environment tear-down -72: [==========] 12 tests from 2 test suites ran. (822 ms total) +72: [==========] 12 tests from 2 test suites ran. (1770 ms total) 72: [ PASSED ] 12 tests. -72/92 Test #72: Minimize1RankTests ........................ Passed 0.84 sec +72/92 Test #72: Minimize1RankTests ........................ Passed 1.81 sec test 73 Start 73: Minimize2RankTests @@ -71989,7 +72043,7 @@ 73: Excluding 2 bonded neighbours molecule type 'SOL' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (228 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (429 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -72055,7 +72109,7 @@ 73: Excluding 2 bonded neighbours molecule type 'SOL' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (248 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (492 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -72121,7 +72175,7 @@ 73: turning H bonds into constraints... 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (55 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (182 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -72194,7 +72248,7 @@ 73: turning H bonds into constraints... 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (91 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (349 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -72276,7 +72330,7 @@ 73: Converted 15 Constraints with virtual sites to connections, 7 left 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (12 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (39 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -72365,8 +72419,8 @@ 73: Converted 15 Constraints with virtual sites to connections, 7 left 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (10 ms) -73: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (647 ms total) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (45 ms) +73: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (1539 ms total) 73: 73: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -72419,7 +72473,7 @@ 73: Excluding 1 bonded neighbours molecule type 'Argon' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (5 ms) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (444 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -72473,7 +72527,7 @@ 73: Excluding 1 bonded neighbours molecule type 'Argon' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (4 ms) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (577 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -72508,7 +72562,7 @@ 73: Excluding 1 bonded neighbours molecule type 'Argon' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (2 ms) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (16 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -72572,7 +72626,7 @@ 73: Excluding 3 bonded neighbours molecule type 'Glycine' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (70 ms) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (1499 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -72639,7 +72693,7 @@ 73: Excluding 3 bonded neighbours molecule type 'Glycine' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (64 ms) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (1283 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -72684,13 +72738,13 @@ 73: Excluding 3 bonded neighbours molecule type 'Glycine' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (49 ms) -73: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (196 ms total) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (204 ms) +73: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (4026 ms total) 73: 73: [----------] Global test environment tear-down -73: [==========] 12 tests from 2 test suites ran. (912 ms total) +73: [==========] 12 tests from 2 test suites ran. (5700 ms total) 73: [ PASSED ] 12 tests. -73/92 Test #73: Minimize2RankTests ........................ Passed 0.93 sec +73/92 Test #73: Minimize2RankTests ........................ Passed 5.72 sec test 74 Start 74: MdrunNonIntegratorTests @@ -72711,9 +72765,9 @@ 74: 74: Coulomb LJ comb. SIMD Mcycles Mcycles/it. pairs/cycle 74: total useful -74: Ewald all geom. 4xM 11.048 11.0482 0.1077 0.0570 -74: [ OK ] NonbondedBenchTest.BasicEndToEndTest (16 ms) -74: [----------] 1 test from NonbondedBenchTest (16 ms total) +74: Ewald all geom. 4xM 10.599 10.5994 0.1123 0.0594 +74: [ OK ] NonbondedBenchTest.BasicEndToEndTest (21 ms) +74: [----------] 1 test from NonbondedBenchTest (21 ms total) 74: 74: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 @@ -72767,9 +72821,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.011 0.005 198.7 +74: Time: 0.130 0.065 199.8 74: (ns/day) (hour/ns) -74: Performance: 268.634 0.089 +74: Performance: 22.496 1.067 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -72786,18 +72840,18 @@ 74: trr version: GMX_trn_file (single precision) 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 33 % of the run time was spent in pair search, +74: NOTE: 22 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.000 194.2 +74: Time: 0.001 0.001 192.0 74: (ns/day) (hour/ns) -74: Performance: 3159.279 0.008 +74: Performance: 2233.718 0.011 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (13 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (90 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_input.mdp]: @@ -72849,9 +72903,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.013 0.006 199.4 +74: Time: 0.156 0.078 199.9 74: (ns/day) (hour/ns) -74: Performance: 230.656 0.104 +74: Performance: 18.874 1.272 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -72867,18 +72921,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 28 % of the run time was spent in pair search, +74: NOTE: 21 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.000 193.8 +74: Time: 0.001 0.001 191.6 74: (ns/day) (hour/ns) -74: Performance: 3399.886 0.007 +74: Performance: 2180.741 0.011 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (12 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (96 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_input.mdp]: @@ -72924,9 +72978,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.009 0.004 198.7 +74: Time: 0.113 0.057 199.7 74: (ns/day) (hour/ns) -74: Performance: 343.323 0.070 +74: Performance: 25.876 0.928 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.712 to 0.744 @@ -72943,18 +72997,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 30 % of the run time was spent in pair search, +74: NOTE: 24 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.000 194.2 +74: Time: 0.001 0.001 192.4 74: (ns/day) (hour/ns) -74: Performance: 3120.868 0.008 +74: Performance: 2477.119 0.010 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (10 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (80 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_input.mdp]: @@ -73002,9 +73056,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.009 0.004 198.8 +74: Time: 0.055 0.028 199.5 74: (ns/day) (hour/ns) -74: Performance: 338.011 0.071 +74: Performance: 53.063 0.452 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -73021,18 +73075,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 28 % of the run time was spent in pair search, +74: NOTE: 35 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 194.1 +74: Time: 0.002 0.001 193.5 74: (ns/day) (hour/ns) -74: Performance: 2897.739 0.008 +74: Performance: 1677.722 0.014 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (11 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (63 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_input.mdp]: @@ -73093,9 +73147,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.716 0.358 200.0 +74: Time: 0.049 0.025 199.4 74: (ns/day) (hour/ns) -74: Performance: 4.102 5.851 +74: Performance: 59.762 0.402 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -73111,18 +73165,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 26 % of the run time was spent in pair search, +74: NOTE: 29 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 194.3 +74: Time: 0.001 0.001 192.4 74: (ns/day) (hour/ns) -74: Performance: 1965.102 0.012 +74: Performance: 2915.567 0.008 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (620 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (366 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]: @@ -73183,9 +73237,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.011 0.006 198.5 +74: Time: 0.088 0.044 199.8 74: (ns/day) (hour/ns) -74: Performance: 256.905 0.093 +74: Performance: 33.516 0.716 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -73205,14 +73259,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 193.0 +74: Time: 0.001 0.001 189.8 74: (ns/day) (hour/ns) -74: Performance: 2046.709 0.012 +74: Performance: 2061.089 0.012 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (242 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (334 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_input.mdp]: @@ -73267,9 +73321,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.010 0.005 197.7 +74: Time: 0.029 0.014 198.7 74: (ns/day) (hour/ns) -74: Performance: 293.236 0.082 +74: Performance: 101.628 0.236 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.735 to 0.831 @@ -73286,18 +73340,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 28 % of the run time was spent in pair search, +74: NOTE: 21 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 194.3 +74: Time: 0.002 0.001 192.4 74: (ns/day) (hour/ns) -74: Performance: 1899.659 0.013 +74: Performance: 1137.060 0.021 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (226 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (287 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_input.mdp]: @@ -73354,9 +73408,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.397 0.199 199.9 +74: Time: 0.068 0.034 199.3 74: (ns/day) (hour/ns) -74: Performance: 7.397 3.245 +74: Performance: 42.979 0.558 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -73373,18 +73427,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 28 % of the run time was spent in pair search, +74: NOTE: 27 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 193.1 +74: Time: 0.002 0.001 193.0 74: (ns/day) (hour/ns) -74: Performance: 2179.969 0.011 +74: Performance: 1884.550 0.013 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (415 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (395 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: @@ -73470,9 +73524,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.013 0.007 198.3 +74: Time: 0.026 0.013 198.6 74: (ns/day) (hour/ns) -74: Performance: 225.787 0.106 +74: Performance: 114.180 0.210 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -73490,18 +73544,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 20 % of the run time was spent in pair search, +74: NOTE: 25 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 195.3 +74: Time: 0.002 0.001 193.8 74: (ns/day) (hour/ns) -74: Performance: 1257.264 0.019 +74: Performance: 1307.427 0.018 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (24 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (40 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]: @@ -73587,9 +73641,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.014 0.007 197.6 +74: Time: 0.029 0.014 198.6 74: (ns/day) (hour/ns) -74: Performance: 205.579 0.117 +74: Performance: 101.695 0.236 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -73607,18 +73661,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 18 % of the run time was spent in pair search, +74: NOTE: 12 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.001 195.8 +74: Time: 0.005 0.002 196.1 74: (ns/day) (hour/ns) -74: Performance: 1073.461 0.022 +74: Performance: 624.300 0.038 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (24 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (37 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_input.mdp]: @@ -73697,9 +73751,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.014 0.007 198.3 +74: Time: 0.033 0.016 198.2 74: (ns/day) (hour/ns) -74: Performance: 209.779 0.114 +74: Performance: 89.172 0.269 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Changing nstlist from 8 to 80, rlist from 0.748 to 0.865 @@ -73718,18 +73772,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 18 % of the run time was spent in pair search, +74: NOTE: 25 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.001 195.1 +74: Time: 0.002 0.001 194.0 74: (ns/day) (hour/ns) -74: Performance: 1026.937 0.023 +74: Performance: 1273.376 0.019 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (82 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (124 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_input.mdp]: @@ -73810,9 +73864,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.019 0.009 198.8 +74: Time: 0.026 0.013 198.7 74: (ns/day) (hour/ns) -74: Performance: 155.394 0.154 +74: Performance: 110.569 0.217 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Changing nstlist from 8 to 25, rlist from 0.729 to 0.81 @@ -73831,19 +73885,19 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 26 % of the run time was spent in pair search, +74: NOTE: 16 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 193.5 +74: Time: 0.003 0.002 196.2 74: (ns/day) (hour/ns) -74: Performance: 1472.065 0.016 +74: Performance: 862.466 0.028 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (46 ms) -74: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (1731 ms total) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (57 ms) +74: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (1974 ms total) 74: 74: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 @@ -73913,9 +73967,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.019 0.009 198.4 +74: Time: 0.029 0.015 198.4 74: (ns/day) (hour/ns) -74: Performance: 156.567 0.153 +74: Performance: 100.339 0.239 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -73931,18 +73985,15 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 18 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 159.6 +74: Time: 0.003 0.008 43.7 74: (ns/day) (hour/ns) -74: Performance: 958.251 0.025 +74: Performance: 192.158 0.125 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (26 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (57 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_input.mdp]: @@ -74010,9 +74061,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.018 0.009 197.2 +74: Time: 0.048 0.024 199.1 74: (ns/day) (hour/ns) -74: Performance: 164.678 0.146 +74: Performance: 60.499 0.397 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -74028,18 +74079,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 25 % of the run time was spent in pair search, +74: NOTE: 19 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 187.1 +74: Time: 0.002 0.001 185.1 74: (ns/day) (hour/ns) -74: Performance: 1535.159 0.016 +74: Performance: 1161.281 0.021 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (25 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (63 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_input.mdp]: @@ -74107,9 +74158,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.017 0.009 198.6 +74: Time: 0.028 0.014 198.9 74: (ns/day) (hour/ns) -74: Performance: 168.539 0.142 +74: Performance: 103.136 0.233 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -74125,18 +74176,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 12 % of the run time was spent in pair search, +74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.002 118.8 +74: Time: 0.002 0.001 166.8 74: (ns/day) (hour/ns) -74: Performance: 650.263 0.037 +74: Performance: 1155.184 0.021 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (23 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (36 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_input.mdp]: @@ -74204,9 +74255,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.021 0.011 198.8 +74: Time: 0.030 0.015 199.0 74: (ns/day) (hour/ns) -74: Performance: 137.947 0.174 +74: Performance: 98.202 0.244 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -74222,18 +74273,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 18 % of the run time was spent in pair search, +74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.001 191.4 +74: Time: 0.002 0.001 148.6 74: (ns/day) (hour/ns) -74: Performance: 1039.763 0.023 +74: Performance: 1318.056 0.018 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (26 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (35 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_input.mdp]: @@ -74301,9 +74352,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.015 0.008 198.3 +74: Time: 0.027 0.013 198.7 74: (ns/day) (hour/ns) -74: Performance: 190.224 0.126 +74: Performance: 109.699 0.219 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -74319,18 +74370,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 24 % of the run time was spent in pair search, +74: NOTE: 12 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 186.8 +74: Time: 0.005 0.003 189.4 74: (ns/day) (hour/ns) -74: Performance: 1577.213 0.015 +74: Performance: 560.768 0.043 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (22 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (41 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_input.mdp]: @@ -74398,9 +74449,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.019 0.010 198.7 +74: Time: 0.055 0.027 199.4 74: (ns/day) (hour/ns) -74: Performance: 150.321 0.160 +74: Performance: 53.592 0.448 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -74416,18 +74467,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 28 % of the run time was spent in pair search, +74: NOTE: 22 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 187.9 +74: Time: 0.003 0.001 182.9 74: (ns/day) (hour/ns) -74: Performance: 1527.925 0.016 +74: Performance: 1061.805 0.023 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (24 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (53 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_input.mdp]: @@ -74495,9 +74546,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.014 0.007 198.2 +74: Time: 0.036 0.018 198.7 74: (ns/day) (hour/ns) -74: Performance: 203.703 0.118 +74: Performance: 81.268 0.295 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -74513,18 +74564,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 22 % of the run time was spent in pair search, +74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 188.3 +74: Time: 0.003 0.001 170.5 74: (ns/day) (hour/ns) -74: Performance: 1492.754 0.016 +74: Performance: 994.928 0.024 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (22 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (37 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_input.mdp]: @@ -74592,9 +74643,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.017 0.009 198.5 +74: Time: 0.035 0.018 198.8 74: (ns/day) (hour/ns) -74: Performance: 167.749 0.143 +74: Performance: 82.566 0.291 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -74610,18 +74661,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 18 % of the run time was spent in pair search, +74: NOTE: 12 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 145.5 +74: Time: 0.005 0.002 193.3 74: (ns/day) (hour/ns) -74: Performance: 1172.553 0.020 +74: Performance: 595.054 0.040 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (23 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (36 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_input.mdp]: @@ -74689,9 +74740,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.018 0.009 198.6 +74: Time: 0.032 0.016 198.6 74: (ns/day) (hour/ns) -74: Performance: 163.876 0.146 +74: Performance: 91.651 0.262 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -74707,15 +74758,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: +74: NOTE: 15 % of the run time was spent in pair search, +74: you might want to increase nstlist (this has no effect on accuracy) +74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.005 0.003 195.2 +74: Time: 0.002 0.002 124.8 74: (ns/day) (hour/ns) -74: Performance: 532.969 0.045 +74: Performance: 753.589 0.032 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (25 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (40 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_input.mdp]: @@ -74783,9 +74837,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.014 0.007 198.3 +74: Time: 0.036 0.018 199.1 74: (ns/day) (hour/ns) -74: Performance: 204.977 0.117 +74: Performance: 81.016 0.296 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -74805,14 +74859,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 187.4 +74: Time: 0.002 0.001 186.4 74: (ns/day) (hour/ns) -74: Performance: 1649.864 0.015 +74: Performance: 1526.789 0.016 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (22 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (38 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_input.mdp]: @@ -74880,9 +74934,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.021 0.011 198.6 +74: Time: 0.101 0.051 199.6 74: (ns/day) (hour/ns) -74: Performance: 139.031 0.173 +74: Performance: 28.964 0.829 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -74902,14 +74956,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 186.8 +74: Time: 0.003 0.002 182.7 74: (ns/day) (hour/ns) -74: Performance: 1661.881 0.014 +74: Performance: 909.984 0.026 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (26 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (94 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]: @@ -74977,9 +75031,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.020 0.010 199.0 +74: Time: 0.111 0.056 199.5 74: (ns/day) (hour/ns) -74: Performance: 144.822 0.166 +74: Performance: 26.421 0.908 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -74995,18 +75049,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 23 % of the run time was spent in pair search, +74: NOTE: 19 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 187.9 +74: Time: 0.002 0.001 184.6 74: (ns/day) (hour/ns) -74: Performance: 1361.156 0.018 +74: Performance: 1179.964 0.020 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (26 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (94 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_input.mdp]: @@ -75074,9 +75128,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.021 0.011 199.3 +74: Time: 0.070 0.035 199.7 74: (ns/day) (hour/ns) -74: Performance: 139.598 0.172 +74: Performance: 42.002 0.571 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -75092,18 +75146,15 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 25 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 186.4 +74: Time: 0.004 0.003 151.3 74: (ns/day) (hour/ns) -74: Performance: 1707.955 0.014 +74: Performance: 519.662 0.046 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (24 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (68 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_input.mdp]: @@ -75171,9 +75222,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 1.568 0.784 200.0 +74: Time: 0.070 0.035 199.7 74: (ns/day) (hour/ns) -74: Performance: 1.874 12.809 +74: Performance: 41.652 0.576 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -75190,14 +75241,14 @@ 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.172 1.0 +74: Time: 0.006 0.003 191.8 74: (ns/day) (hour/ns) -74: Performance: 8.554 2.806 +74: Performance: 509.435 0.047 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (1175 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (84 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_input.mdp]: @@ -75265,9 +75316,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 1.492 0.746 200.0 +74: Time: 0.039 0.020 199.4 74: (ns/day) (hour/ns) -74: Performance: 1.968 12.194 +74: Performance: 75.176 0.319 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -75283,18 +75334,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 16 % of the run time was spent in pair search, +74: NOTE: 32 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.001 187.3 +74: Time: 0.009 0.005 166.9 74: (ns/day) (hour/ns) -74: Performance: 979.427 0.025 +74: Performance: 287.408 0.084 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (763 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (42 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_input.mdp]: @@ -75362,9 +75413,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.040 0.020 199.6 +74: Time: 0.037 0.019 199.1 74: (ns/day) (hour/ns) -74: Performance: 73.581 0.326 +74: Performance: 78.151 0.307 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -75380,18 +75431,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 28 % of the run time was spent in pair search, +74: NOTE: 19 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 187.0 +74: Time: 0.003 0.001 184.9 74: (ns/day) (hour/ns) -74: Performance: 1571.981 0.015 +74: Performance: 1076.086 0.022 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (36 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (44 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_input.mdp]: @@ -75459,9 +75510,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.019 0.009 199.5 +74: Time: 0.051 0.025 199.6 74: (ns/day) (hour/ns) -74: Performance: 158.118 0.152 +74: Performance: 57.991 0.414 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -75477,18 +75528,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 10 % of the run time was spent in pair search, +74: NOTE: 12 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.002 152.7 +74: Time: 0.003 0.002 133.1 74: (ns/day) (hour/ns) -74: Performance: 764.721 0.031 +74: Performance: 708.196 0.034 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (24 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (51 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_input.mdp]: @@ -75556,9 +75607,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.019 0.010 199.5 +74: Time: 0.063 0.031 199.6 74: (ns/day) (hour/ns) -74: Performance: 150.976 0.159 +74: Performance: 46.808 0.513 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -75574,18 +75625,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 21 % of the run time was spent in pair search, +74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 187.0 +74: Time: 0.004 0.002 183.8 74: (ns/day) (hour/ns) -74: Performance: 1526.411 0.016 +74: Performance: 706.004 0.034 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (23 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (75 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_input.mdp]: @@ -75653,9 +75704,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.020 0.010 199.1 +74: Time: 0.075 0.038 199.6 74: (ns/day) (hour/ns) -74: Performance: 147.513 0.163 +74: Performance: 39.168 0.613 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -75671,18 +75722,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 14 % of the run time was spent in pair search, +74: NOTE: 39 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.001 190.7 +74: Time: 0.020 0.010 196.8 74: (ns/day) (hour/ns) -74: Performance: 1094.050 0.022 +74: Performance: 144.642 0.166 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (25 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (77 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_input.mdp]: @@ -75750,9 +75801,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.019 0.010 199.5 +74: Time: 0.066 0.033 199.6 74: (ns/day) (hour/ns) -74: Performance: 150.895 0.159 +74: Performance: 44.163 0.543 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -75768,18 +75819,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 19 % of the run time was spent in pair search, +74: NOTE: 22 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 186.0 +74: Time: 0.003 0.001 184.4 74: (ns/day) (hour/ns) -74: Performance: 1819.431 0.013 +74: Performance: 1010.928 0.024 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (25 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (67 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_input.mdp]: @@ -75847,9 +75898,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.032 0.016 199.6 +74: Time: 0.065 0.033 199.6 74: (ns/day) (hour/ns) -74: Performance: 91.703 0.262 +74: Performance: 44.818 0.535 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -75865,18 +75916,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 18 % of the run time was spent in pair search, +74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 169.9 +74: Time: 0.005 0.002 191.4 74: (ns/day) (hour/ns) -74: Performance: 1710.801 0.014 +74: Performance: 597.362 0.040 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (35 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (55 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_input.mdp]: @@ -75944,9 +75995,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.071 0.035 199.7 +74: Time: 0.058 0.029 199.6 74: (ns/day) (hour/ns) -74: Performance: 41.463 0.579 +74: Performance: 50.800 0.472 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -75966,14 +76017,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 186.2 +74: Time: 0.002 0.001 184.9 74: (ns/day) (hour/ns) -74: Performance: 1829.155 0.013 +74: Performance: 1183.137 0.020 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (56 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (58 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_input.mdp]: @@ -76036,9 +76087,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.058 0.029 199.6 +74: Time: 0.039 0.020 198.9 74: (ns/day) (hour/ns) -74: Performance: 50.236 0.478 +74: Performance: 74.399 0.323 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -76055,15 +76106,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: +74: NOTE: 20 % of the run time was spent in pair search, +74: you might want to increase nstlist (this has no effect on accuracy) +74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 74.0 +74: Time: 0.003 0.001 183.1 74: (ns/day) (hour/ns) -74: Performance: 620.715 0.039 +74: Performance: 1048.077 0.023 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (56 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (79 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_input.mdp]: @@ -76126,9 +76180,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.014 0.007 198.6 +74: Time: 0.036 0.018 198.8 74: (ns/day) (hour/ns) -74: Performance: 208.692 0.115 +74: Performance: 81.942 0.293 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -76145,18 +76199,15 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 19 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 186.5 +74: Time: 0.004 0.006 70.5 74: (ns/day) (hour/ns) -74: Performance: 1836.790 0.013 +74: Performance: 252.163 0.095 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (31 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (76 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_input.mdp]: @@ -76219,9 +76270,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.014 0.007 198.4 +74: Time: 0.056 0.028 199.1 74: (ns/day) (hour/ns) -74: Performance: 207.854 0.115 +74: Performance: 52.547 0.457 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -76238,18 +76289,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 19 % of the run time was spent in pair search, +74: NOTE: 10 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 166.7 +74: Time: 0.005 0.003 172.2 74: (ns/day) (hour/ns) -74: Performance: 1530.202 0.016 +74: Performance: 528.307 0.045 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (30 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (81 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_input.mdp]: @@ -76312,9 +76363,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.013 0.007 198.5 +74: Time: 0.034 0.017 198.8 74: (ns/day) (hour/ns) -74: Performance: 221.516 0.108 +74: Performance: 86.677 0.277 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -76331,18 +76382,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 12 % of the run time was spent in pair search, +74: NOTE: 22 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.001 175.8 +74: Time: 0.005 0.004 153.3 74: (ns/day) (hour/ns) -74: Performance: 1010.099 0.024 +74: Performance: 416.538 0.058 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (29 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (68 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_input.mdp]: @@ -76405,9 +76456,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.011 0.006 198.3 +74: Time: 0.037 0.019 198.9 74: (ns/day) (hour/ns) -74: Performance: 257.561 0.093 +74: Performance: 78.660 0.305 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -76424,18 +76475,15 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 22 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 184.0 +74: Time: 0.021 0.011 197.1 74: (ns/day) (hour/ns) -74: Performance: 1709.851 0.014 +74: Performance: 136.923 0.175 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (27 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (88 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_input.mdp]: @@ -76498,9 +76546,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.018 0.009 198.9 +74: Time: 0.076 0.038 199.6 74: (ns/day) (hour/ns) -74: Performance: 161.980 0.148 +74: Performance: 38.568 0.622 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -76517,18 +76565,15 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 16 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 184.6 +74: Time: 0.006 0.005 113.7 74: (ns/day) (hour/ns) -74: Performance: 1340.425 0.018 +74: Performance: 271.799 0.088 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (31 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (98 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_input.mdp]: @@ -76591,9 +76636,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.013 0.007 198.4 +74: Time: 0.106 0.053 199.5 74: (ns/day) (hour/ns) -74: Performance: 223.834 0.107 +74: Performance: 27.566 0.871 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -76610,18 +76655,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 15 % of the run time was spent in pair search, +74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 189.1 +74: Time: 0.003 0.002 165.4 74: (ns/day) (hour/ns) -74: Performance: 1328.860 0.018 +74: Performance: 839.661 0.029 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (29 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (98 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_input.mdp]: @@ -76684,9 +76729,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.018 0.009 198.9 +74: Time: 0.069 0.035 199.3 74: (ns/day) (hour/ns) -74: Performance: 158.086 0.152 +74: Performance: 42.268 0.568 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -76703,18 +76748,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 12 % of the run time was spent in pair search, +74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.001 189.7 +74: Time: 0.003 0.002 185.0 74: (ns/day) (hour/ns) -74: Performance: 990.131 0.024 +74: Performance: 937.543 0.026 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (33 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (99 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_input.mdp]: @@ -76777,9 +76822,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.016 0.008 198.7 +74: Time: 0.038 0.019 198.9 74: (ns/day) (hour/ns) -74: Performance: 186.775 0.128 +74: Performance: 76.087 0.315 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -76796,18 +76841,15 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 13 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 183.5 +74: Time: 0.008 0.004 177.1 74: (ns/day) (hour/ns) -74: Performance: 1100.499 0.022 +74: Performance: 329.779 0.073 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (31 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (78 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_input.mdp]: @@ -76870,9 +76912,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.016 0.008 198.7 +74: Time: 0.100 0.050 199.5 74: (ns/day) (hour/ns) -74: Performance: 184.361 0.130 +74: Performance: 29.364 0.817 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -76889,15 +76931,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: +74: NOTE: 21 % of the run time was spent in pair search, +74: you might want to increase nstlist (this has no effect on accuracy) +74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.002 142.3 +74: Time: 0.003 0.001 182.0 74: (ns/day) (hour/ns) -74: Performance: 659.663 0.036 +74: Performance: 1020.642 0.024 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (32 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (134 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_input.mdp]: @@ -76960,9 +77005,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.015 0.007 198.5 +74: Time: 0.084 0.043 194.4 74: (ns/day) (hour/ns) -74: Performance: 199.792 0.120 +74: Performance: 33.860 0.709 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -76979,24 +77024,21 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 19 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 186.5 +74: Time: 0.022 0.012 181.8 74: (ns/day) (hour/ns) -74: Performance: 1743.235 0.014 +74: Performance: 121.396 0.198 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (29 ms) -74: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (2851 ms total) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (107 ms) +74: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (2269 ms total) 74: 74: [----------] Global test environment tear-down -74: [==========] 46 tests from 3 test suites ran. (4695 ms total) +74: [==========] 46 tests from 3 test suites ran. (4437 ms total) 74: [ PASSED ] 46 tests. -74/92 Test #74: MdrunNonIntegratorTests ................... Passed 4.71 sec +74/92 Test #74: MdrunNonIntegratorTests ................... Passed 4.46 sec test 75 Start 75: MdrunTpiTests @@ -77034,7 +77076,7 @@ 75: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 75: 75: This run will generate roughly 0 Mb of data -75: [ OK ] Simple/TpiTest.ReproducesOutput/0 (510 ms) +75: [ OK ] Simple/TpiTest.ReproducesOutput/0 (369 ms) 75: [ RUN ] Simple/TpiTest.ReproducesOutput/1 75: Generating 1-4 interactions: fudge = 0.5 75: Number of degrees of freedom in T-Coupling group System is 1308.00 @@ -77063,7 +77105,7 @@ 75: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 75: 75: This run will generate roughly 0 Mb of data -75: [ OK ] Simple/TpiTest.ReproducesOutput/1 (298 ms) +75: [ OK ] Simple/TpiTest.ReproducesOutput/1 (271 ms) 75: [ RUN ] Simple/TpiTest.ReproducesOutput/2 75: Generating 1-4 interactions: fudge = 0.5 75: Number of degrees of freedom in T-Coupling group System is 1308.00 @@ -77092,13 +77134,13 @@ 75: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 75: 75: This run will generate roughly 0 Mb of data -75: [ OK ] Simple/TpiTest.ReproducesOutput/2 (586 ms) -75: [----------] 3 tests from Simple/TpiTest (1396 ms total) +75: [ OK ] Simple/TpiTest.ReproducesOutput/2 (294 ms) +75: [----------] 3 tests from Simple/TpiTest (935 ms total) 75: 75: [----------] Global test environment tear-down -75: [==========] 3 tests from 1 test suite ran. (1421 ms total) +75: [==========] 3 tests from 1 test suite ran. (1006 ms total) 75: [ PASSED ] 3 tests. -75/92 Test #75: MdrunTpiTests ............................. Passed 1.43 sec +75/92 Test #75: MdrunTpiTests ............................. Passed 1.03 sec test 76 Start 76: MdrunMpiTests @@ -77146,16 +77188,16 @@ 76: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: -76: NOTE: 23 % of the run time was spent in domain decomposition, -76: 13 % of the run time was spent in pair search, +76: NOTE: 41 % of the run time was spent in domain decomposition, +76: 7 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.000 377.5 +76: Time: 0.006 0.001 390.8 76: (ns/day) (hour/ns) -76: Performance: 230.820 0.104 +76: Performance: 58.558 0.410 76: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -70527149 +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1635778826 76: 76: Generated 10 of the 10 non-bonded parameter combinations 76: @@ -77166,7 +77208,7 @@ 76: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/4water.gro', all velocities are zero 76: 76: This run will generate roughly 0 Mb of data -76: [ OK ] MimicTest.OneQuantumMol (6 ms) +76: [ OK ] MimicTest.OneQuantumMol (29 ms) 76: [ RUN ] MimicTest.AllQuantumMol 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: @@ -77205,16 +77247,16 @@ 76: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: -76: NOTE: 26 % of the run time was spent in domain decomposition, -76: 15 % of the run time was spent in pair search, +76: NOTE: 24 % of the run time was spent in domain decomposition, +76: 19 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.000 378.6 +76: Time: 0.002 0.000 383.0 76: (ns/day) (hour/ns) -76: Performance: 234.479 0.102 +76: Performance: 211.367 0.114 76: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -5325352 +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -142609025 76: 76: Generated 10 of the 10 non-bonded parameter combinations 76: @@ -77225,7 +77267,7 @@ 76: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/4water.gro', all velocities are zero 76: 76: This run will generate roughly 0 Mb of data -76: [ OK ] MimicTest.AllQuantumMol (6 ms) +76: [ OK ] MimicTest.AllQuantumMol (10 ms) 76: [ RUN ] MimicTest.TwoQuantumMol 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: @@ -77264,16 +77306,16 @@ 76: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: -76: NOTE: 24 % of the run time was spent in domain decomposition, -76: 14 % of the run time was spent in pair search, +76: NOTE: 36 % of the run time was spent in domain decomposition, +76: 17 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.000 376.7 +76: Time: 0.002 0.000 381.5 76: (ns/day) (hour/ns) -76: Performance: 238.806 0.101 +76: Performance: 199.993 0.120 76: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -67113321 +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -33799 76: 76: Generated 10 of the 10 non-bonded parameter combinations 76: @@ -77284,7 +77326,7 @@ 76: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/4water.gro', all velocities are zero 76: 76: This run will generate roughly 0 Mb of data -76: [ OK ] MimicTest.TwoQuantumMol (5 ms) +76: [ OK ] MimicTest.TwoQuantumMol (8 ms) 76: [ RUN ] MimicTest.BondCuts 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: @@ -77323,16 +77365,16 @@ 76: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: -76: NOTE: 13 % of the run time was spent in domain decomposition, -76: 12 % of the run time was spent in pair search, +76: NOTE: 14 % of the run time was spent in domain decomposition, +76: 11 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.001 384.7 +76: Time: 0.003 0.001 391.0 76: (ns/day) (hour/ns) -76: Performance: 122.449 0.196 +76: Performance: 109.582 0.219 76: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -46147713 +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 932698101 76: 76: Generated 2211 of the 2211 non-bonded parameter combinations 76: @@ -77351,8 +77393,8 @@ 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data -76: [ OK ] MimicTest.BondCuts (42 ms) -76: [----------] 4 tests from MimicTest (61 ms total) +76: [ OK ] MimicTest.BondCuts (41 ms) +76: [----------] 4 tests from MimicTest (90 ms total) 76: 76: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest 76: Generating 1-4 interactions: fudge = 0.5 @@ -77395,7 +77437,7 @@ 76: 76: 76: There was 1 NOTE -76: Setting the LD random seed to 1540354047 +76: Setting the LD random seed to -139543434 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: @@ -77406,7 +77448,7 @@ 76: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/spc2_and_vacuum.gro', all velocities are zero 76: 76: This run will generate roughly 0 Mb of data -76: Setting the LD random seed to -102961665 +76: Setting the LD random seed to -293767185 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: @@ -77425,7 +77467,7 @@ 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data -76: Setting the LD random seed to -173437409 +76: Setting the LD random seed to 1589111731 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: @@ -77442,7 +77484,7 @@ 76: Estimate for the relative computational load of the PME mesh part: 1.00 76: 76: This run will generate roughly 0 Mb of data -76: Setting the LD random seed to -271779858 +76: Setting the LD random seed to 2100296191 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: @@ -77487,20 +77529,20 @@ 76: 76: Dynamic load balancing report: 76: DLB was turned on during the run due to measured imbalance. -76: Average load imbalance: 10.6%. +76: Average load imbalance: 8.0%. 76: The balanceable part of the MD step is 44%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 4.6%. +76: Part of the total run time spent waiting due to load imbalance: 3.6%. 76: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 76: 76: -76: NOTE: 40 % of the run time was spent communicating energies, +76: NOTE: 43 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.023 0.006 397.2 +76: Time: 0.044 0.011 395.8 76: (ns/day) (hour/ns) -76: Performance: 308.847 0.078 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (10 ms) +76: Performance: 165.009 0.145 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (14 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: @@ -77532,14 +77574,14 @@ 76: 76: Writing final coordinates. 76: -76: NOTE: 39 % of the run time was spent communicating energies, +76: NOTE: 43 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.019 0.005 395.6 +76: Time: 0.034 0.009 397.0 76: (ns/day) (hour/ns) -76: Performance: 378.351 0.063 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (7 ms) +76: Performance: 210.045 0.114 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (13 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: @@ -77573,19 +77615,19 @@ 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 7.0%. -76: The balanceable part of the MD step is 9%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.6%. +76: Average load imbalance: 0.9%. +76: The balanceable part of the MD step is 11%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 0.1%. 76: 76: -76: NOTE: 18 % of the run time was spent communicating energies, +76: NOTE: 21 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.038 0.010 397.6 +76: Time: 0.158 0.039 399.2 76: (ns/day) (hour/ns) -76: Performance: 187.546 0.128 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (148 ms) +76: Performance: 45.962 0.522 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (216 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -77604,10 +77646,10 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.053 0.013 397.4 +76: Time: 0.062 0.016 396.2 76: (ns/day) (hour/ns) -76: Performance: 135.436 0.177 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (107 ms) +76: Performance: 115.718 0.207 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (117 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: @@ -77632,14 +77674,14 @@ 76: 76: Writing final coordinates. 76: -76: NOTE: 21 % of the run time was spent communicating energies, +76: NOTE: 31 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.042 0.011 398.1 +76: Time: 0.084 0.021 398.0 76: (ns/day) (hour/ns) -76: Performance: 171.334 0.140 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (28 ms) +76: Performance: 85.748 0.280 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (52 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -77659,20 +77701,20 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.035 0.009 397.4 +76: Time: 0.083 0.021 396.6 76: (ns/day) (hour/ns) -76: Performance: 204.764 0.117 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (22 ms) +76: Performance: 86.891 0.276 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (43 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: 76: Cannot use two separate PME ranks when there are less than four ranks total 76: 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) -76: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (325 ms total) +76: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (460 ms total) 76: 76: [----------] Global test environment tear-down -76: [==========] 16 tests from 2 test suites ran. (483 ms total) +76: [==========] 16 tests from 2 test suites ran. (721 ms total) 76: [ PASSED ] 10 tests. 76: [ SKIPPED ] 6 tests, listed below: 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 @@ -77681,7 +77723,7 @@ 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 -76/92 Test #76: MdrunMpiTests ............................. Passed 0.50 sec +76/92 Test #76: MdrunMpiTests ............................. Passed 0.74 sec test 77 Start 77: MdrunMultiSimTests @@ -77698,12 +77740,12 @@ 77: [----------] 2 tests from InNvt/MultiSimTerminationTest (0 ms total) 77: 77: [----------] Global test environment tear-down -77: [==========] 2 tests from 1 test suite ran. (34 ms total) +77: [==========] 2 tests from 1 test suite ran. (72 ms total) 77: [ PASSED ] 2 tests. 77: 77: YOU HAVE 4 DISABLED TESTS 77: -77/92 Test #77: MdrunMultiSimTests ........................ Passed 0.05 sec +77/92 Test #77: MdrunMultiSimTests ........................ Passed 0.09 sec test 78 Start 78: MdrunMultiSimReplexTests @@ -77718,12 +77760,12 @@ 78: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (0 ms total) 78: 78: [----------] Global test environment tear-down -78: [==========] 1 test from 1 test suite ran. (39 ms total) +78: [==========] 1 test from 1 test suite ran. (61 ms total) 78: [ PASSED ] 1 test. 78: 78: YOU HAVE 4 DISABLED TESTS 78: -78/92 Test #78: MdrunMultiSimReplexTests .................. Passed 0.05 sec +78/92 Test #78: MdrunMultiSimReplexTests .................. Passed 0.08 sec test 79 Start 79: MdrunMultiSimReplexEquivalenceTests @@ -77736,7 +77778,7 @@ 79: 79: YOU HAVE 10 DISABLED TESTS 79: -79/92 Test #79: MdrunMultiSimReplexEquivalenceTests ....... Passed 0.01 sec +79/92 Test #79: MdrunMultiSimReplexEquivalenceTests ....... Passed 0.02 sec test 80 Start 80: MdrunMpi1RankPmeTests @@ -77783,7 +77825,7 @@ 80: 80: 80: There were 3 NOTEs -80: Setting the LD random seed to 2063515101 +80: Setting the LD random seed to -1276122768 80: 80: Generated 8 of the 10 non-bonded parameter combinations 80: @@ -77808,7 +77850,7 @@ 80: Estimate for the relative computational load of the PME mesh part: 1.00 80: 80: This run will generate roughly 0 Mb of data -80: Setting the LD random seed to -204300993 +80: Setting the LD random seed to -453115914 80: 80: Generated 8 of the 10 non-bonded parameter combinations 80: @@ -77853,11 +77895,11 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.027 0.014 198.6 +80: Time: 0.042 0.021 198.8 80: (ns/day) (hour/ns) -80: Performance: 133.256 0.180 +80: Performance: 86.096 0.279 80: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_cpu.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (154 ms) +80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (191 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto 80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -77876,11 +77918,11 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.021 0.011 198.7 +80: Time: 0.050 0.025 199.2 80: (ns/day) (hour/ns) -80: Performance: 168.788 0.142 +80: Performance: 71.678 0.335 80: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_auto.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (16 ms) +80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (33 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: @@ -77921,11 +77963,11 @@ 80: 0 steps, 0.0 ps. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.003 0.002 193.8 +80: Time: 0.008 0.004 195.3 80: (ns/day) (hour/ns) -80: Performance: 51.185 0.469 +80: Performance: 20.039 1.198 80: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_0__pme_cpu.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (517 ms) +80: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (3201 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: @@ -78022,12 +78064,16 @@ 80: 80: Writing final coordinates. 80: +80: NOTE: 29 % of the run time was spent in domain decomposition, +80: 0 % of the run time was spent in pair search, +80: you might want to increase nstlist (this has no effect on accuracy) +80: 80: Core t (s) Wall t (s) (%) -80: Time: 1.075 0.538 200.0 +80: Time: 0.354 0.177 199.8 80: (ns/day) (hour/ns) -80: Performance: 3.374 7.114 +80: Performance: 10.231 2.346 80: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__tunepme__npme_0__pme_cpu.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (572 ms) +80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (335 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: @@ -78044,10 +78090,10 @@ 80: Non-GPU build of GROMACS. 80: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) -80: [----------] 19 tests from ReproducesEnergies/PmeTest (1263 ms total) +80: [----------] 19 tests from ReproducesEnergies/PmeTest (3766 ms total) 80: 80: [----------] Global test environment tear-down -80: [==========] 19 tests from 1 test suite ran. (1299 ms total) +80: [==========] 19 tests from 1 test suite ran. (3827 ms total) 80: [ PASSED ] 4 tests. 80: [ SKIPPED ] 15 tests, listed below: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu @@ -78065,7 +78111,7 @@ 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu -80/92 Test #80: MdrunMpi1RankPmeTests ..................... Passed 1.31 sec +80/92 Test #80: MdrunMpi1RankPmeTests ..................... Passed 3.85 sec test 81 Start 81: MdrunMpi2RankPmeTests @@ -78112,7 +78158,7 @@ 81: 81: 81: There were 3 NOTEs -81: Setting the LD random seed to -1149239561 +81: Setting the LD random seed to 2075090871 81: 81: Generated 8 of the 10 non-bonded parameter combinations 81: @@ -78137,7 +78183,7 @@ 81: Estimate for the relative computational load of the PME mesh part: 1.00 81: 81: This run will generate roughly 0 Mb of data -81: Setting the LD random seed to -554172425 +81: Setting the LD random seed to 1879042791 81: 81: Generated 8 of the 10 non-bonded parameter combinations 81: @@ -78184,20 +78230,20 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 13.4%. -81: The balanceable part of the MD step is 13%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 1.8%. +81: Average load imbalance: 6.0%. +81: The balanceable part of the MD step is 1%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.0%. 81: 81: -81: NOTE: 50 % of the run time was spent communicating energies, +81: NOTE: 44 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 3.944 0.986 399.9 +81: Time: 4.175 1.044 399.9 81: (ns/day) (hour/ns) -81: Performance: 1.840 13.044 +81: Performance: 1.738 13.809 81: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_cpu.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (1297 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (1239 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -78218,20 +78264,20 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 12.8%. +81: Average load imbalance: 7.9%. 81: The balanceable part of the MD step is 12%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 1.5%. +81: Part of the total run time spent waiting due to load imbalance: 1.0%. 81: 81: -81: NOTE: 50 % of the run time was spent communicating energies, +81: NOTE: 34 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 4.758 1.190 400.0 +81: Time: 0.136 0.034 398.2 81: (ns/day) (hour/ns) -81: Performance: 1.525 15.734 +81: Performance: 52.969 0.453 81: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_auto.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (1200 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (108 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -78275,11 +78321,11 @@ 81: 0 steps, 0.0 ps. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.006 0.002 374.0 +81: Time: 0.006 0.002 371.9 81: (ns/day) (hour/ns) -81: Performance: 52.482 0.457 +81: Performance: 50.787 0.473 81: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_0__pme_cpu.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (554 ms) +81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (624 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -78316,11 +78362,11 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 5.263 1.316 399.9 +81: Time: 0.087 0.022 397.6 81: (ns/day) (hour/ns) -81: Performance: 1.379 17.408 +81: Performance: 82.745 0.290 81: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_1__pme_cpu.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu (1430 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu (118 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -78339,11 +78385,11 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.096 0.024 398.8 +81: Time: 0.073 0.018 397.6 81: (ns/day) (hour/ns) -81: Performance: 75.324 0.319 +81: Performance: 98.550 0.244 81: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_1__pme_auto.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto (29 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto (25 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -78384,11 +78430,11 @@ 81: 0 steps, 0.0 ps. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.009 0.002 368.2 +81: Time: 0.071 0.018 396.9 81: (ns/day) (hour/ns) -81: Performance: 36.610 0.656 +81: Performance: 4.847 4.951 81: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_1__pme_cpu.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu (318 ms) +81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu (420 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -78425,20 +78471,20 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 8.5%. -81: The balanceable part of the MD step is 13%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 1.1%. +81: Average load imbalance: 9.0%. +81: The balanceable part of the MD step is 11%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 1.0%. 81: 81: -81: NOTE: 17 % of the run time was spent communicating energies, +81: NOTE: 36 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.043 0.011 397.9 +81: Time: 0.099 0.025 398.4 81: (ns/day) (hour/ns) -81: Performance: 167.394 0.143 +81: Performance: 73.025 0.329 81: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__tunepme__npme_0__pme_cpu.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (19 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (35 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -78457,10 +78503,10 @@ 81: Non-GPU build of GROMACS. 81: 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) -81: [----------] 19 tests from ReproducesEnergies/PmeTest (4852 ms total) +81: [----------] 19 tests from ReproducesEnergies/PmeTest (2574 ms total) 81: 81: [----------] Global test environment tear-down -81: [==========] 19 tests from 1 test suite ran. (5346 ms total) +81: [==========] 19 tests from 1 test suite ran. (2686 ms total) 81: [ PASSED ] 7 tests. 81: [ SKIPPED ] 12 tests, listed below: 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu @@ -78475,7 +78521,7 @@ 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu -81/92 Test #81: MdrunMpi2RankPmeTests ..................... Passed 5.36 sec +81/92 Test #81: MdrunMpi2RankPmeTests ..................... Passed 2.70 sec test 82 Start 82: MdrunCoordinationBasicTests1Rank @@ -78533,9 +78579,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.008 0.008 99.2 +82: Time: 0.016 0.016 99.6 82: (ns/day) (hour/ns) -82: Performance: 191.317 0.125 +82: Performance: 90.347 0.266 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -78583,9 +78629,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.004 0.004 99.3 +82: Time: 0.007 0.007 99.0 82: (ns/day) (hour/ns) -82: Performance: 354.485 0.068 +82: Performance: 212.164 0.113 82: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -78648,9 +78694,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.005 0.005 99.2 +82: Time: 0.015 0.016 99.7 82: (ns/day) (hour/ns) -82: Performance: 320.697 0.075 +82: Performance: 94.595 0.254 82: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -78709,9 +78755,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.006 0.006 99.3 +82: Time: 0.055 0.055 99.9 82: (ns/day) (hour/ns) -82: Performance: 264.642 0.091 +82: Performance: 26.530 0.905 82: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: @@ -78770,9 +78816,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.006 0.006 99.0 +82: Time: 0.072 0.072 99.9 82: (ns/day) (hour/ns) -82: Performance: 244.332 0.098 +82: Performance: 20.470 1.172 82: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: @@ -78831,18 +78877,18 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.007 0.007 99.5 +82: Time: 0.045 0.045 99.8 82: (ns/day) (hour/ns) -82: Performance: 218.113 0.110 +82: Performance: 32.843 0.731 82: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -82: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (70 ms) -82: [----------] 1 test from BasicPropagators/PeriodicActionsTest (70 ms total) +82: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (302 ms) +82: [----------] 1 test from BasicPropagators/PeriodicActionsTest (302 ms total) 82: 82: [----------] Global test environment tear-down -82: [==========] 1 test from 1 test suite ran. (101 ms total) +82: [==========] 1 test from 1 test suite ran. (364 ms total) 82: [ PASSED ] 1 test. -82/92 Test #82: MdrunCoordinationBasicTests1Rank .......... Passed 0.11 sec +82/92 Test #82: MdrunCoordinationBasicTests1Rank .......... Passed 0.38 sec test 83 Start 83: MdrunCoordinationBasicTests2Ranks @@ -78905,18 +78951,18 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 2.7%. -83: The balanceable part of the MD step is 50%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 1.3%. +83: Average load imbalance: 0.7%. +83: The balanceable part of the MD step is 51%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 0.4%. 83: 83: -83: NOTE: 45 % of the run time was spent communicating energies, +83: NOTE: 48 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.014 0.007 198.6 +83: Time: 0.047 0.023 199.3 83: (ns/day) (hour/ns) -83: Performance: 204.145 0.118 +83: Performance: 62.648 0.383 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -78969,18 +79015,18 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 1.6%. -83: The balanceable part of the MD step is 47%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 0.8%. +83: Average load imbalance: 1.4%. +83: The balanceable part of the MD step is 26%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 0.4%. 83: 83: -83: NOTE: 43 % of the run time was spent communicating energies, +83: NOTE: 48 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.009 0.005 196.4 +83: Time: 0.081 0.041 199.6 83: (ns/day) (hour/ns) -83: Performance: 323.850 0.074 +83: Performance: 36.018 0.666 83: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -79048,18 +79094,18 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 1.4%. -83: The balanceable part of the MD step is 44%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 0.6%. +83: Average load imbalance: 0.8%. +83: The balanceable part of the MD step is 45%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 0.4%. 83: 83: -83: NOTE: 45 % of the run time was spent communicating energies, +83: NOTE: 55 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.012 0.006 198.6 +83: Time: 0.047 0.023 199.2 83: (ns/day) (hour/ns) -83: Performance: 247.777 0.097 +83: Performance: 62.598 0.383 83: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -79123,18 +79169,18 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 1.1%. -83: The balanceable part of the MD step is 43%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 0.5%. +83: Average load imbalance: 0.3%. +83: The balanceable part of the MD step is 46%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 0.1%. 83: 83: -83: NOTE: 46 % of the run time was spent communicating energies, +83: NOTE: 62 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.014 0.007 197.8 +83: Time: 0.055 0.028 199.5 83: (ns/day) (hour/ns) -83: Performance: 210.223 0.114 +83: Performance: 53.401 0.449 83: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 83: @@ -79198,18 +79244,18 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 1.3%. -83: The balanceable part of the MD step is 41%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 0.5%. +83: Average load imbalance: 0.3%. +83: The balanceable part of the MD step is 46%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 0.1%. 83: 83: -83: NOTE: 47 % of the run time was spent communicating energies, +83: NOTE: 50 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.019 0.010 198.8 +83: Time: 0.161 0.081 199.8 83: (ns/day) (hour/ns) -83: Performance: 153.769 0.156 +83: Performance: 18.199 1.319 83: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 83: @@ -79273,27 +79319,27 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 2.4%. -83: The balanceable part of the MD step is 42%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 1.0%. +83: Average load imbalance: 0.1%. +83: The balanceable part of the MD step is 22%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 0.0%. 83: 83: -83: NOTE: 45 % of the run time was spent communicating energies, +83: NOTE: 49 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.015 0.008 192.5 +83: Time: 0.071 0.036 199.5 83: (ns/day) (hour/ns) -83: Performance: 187.443 0.128 +83: Performance: 41.152 0.583 83: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -83: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (82 ms) -83: [----------] 1 test from BasicPropagators/PeriodicActionsTest (82 ms total) +83: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (520 ms) +83: [----------] 1 test from BasicPropagators/PeriodicActionsTest (520 ms total) 83: 83: [----------] Global test environment tear-down -83: [==========] 1 test from 1 test suite ran. (117 ms total) +83: [==========] 1 test from 1 test suite ran. (581 ms total) 83: [ PASSED ] 1 test. -83/92 Test #83: MdrunCoordinationBasicTests2Ranks ......... Passed 0.13 sec +83/92 Test #83: MdrunCoordinationBasicTests2Ranks ......... Passed 0.60 sec test 84 Start 84: MdrunCoordinationCouplingTests1Rank @@ -79351,9 +79397,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.020 0.020 99.6 +84: Time: 0.060 0.061 99.9 84: (ns/day) (hour/ns) -84: Performance: 74.147 0.324 +84: Performance: 24.253 0.990 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -79401,9 +79447,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.4 +84: Time: 0.050 0.050 99.8 84: (ns/day) (hour/ns) -84: Performance: 170.436 0.141 +84: Performance: 29.155 0.823 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -79461,9 +79507,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.3 +84: Time: 0.019 0.019 99.5 84: (ns/day) (hour/ns) -84: Performance: 204.047 0.118 +84: Performance: 75.880 0.316 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -79522,9 +79568,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.6 +84: Time: 0.012 0.012 99.4 84: (ns/day) (hour/ns) -84: Performance: 174.858 0.137 +84: Performance: 119.114 0.201 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: @@ -79583,9 +79629,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.013 0.013 99.4 +84: Time: 0.045 0.045 99.7 84: (ns/day) (hour/ns) -84: Performance: 116.618 0.206 +84: Performance: 32.460 0.739 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: @@ -79644,12 +79690,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.015 0.015 99.5 +84: Time: 0.013 0.013 99.4 84: (ns/day) (hour/ns) -84: Performance: 97.459 0.246 +84: Performance: 113.309 0.212 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (135 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (323 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -79706,9 +79752,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.2 +84: Time: 0.054 0.054 99.9 84: (ns/day) (hour/ns) -84: Performance: 168.400 0.143 +84: Performance: 27.154 0.884 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -79764,9 +79810,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 98.5 +84: Time: 0.015 0.015 99.5 84: (ns/day) (hour/ns) -84: Performance: 333.618 0.072 +84: Performance: 94.965 0.253 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -79824,9 +79870,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.2 +84: Time: 0.020 0.020 99.5 84: (ns/day) (hour/ns) -84: Performance: 174.551 0.137 +84: Performance: 73.829 0.325 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -79885,9 +79931,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 98.9 +84: Time: 0.021 0.021 99.6 84: (ns/day) (hour/ns) -84: Performance: 175.466 0.137 +84: Performance: 70.493 0.340 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 84: @@ -79946,9 +79992,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.014 0.014 99.0 +84: Time: 0.011 0.012 96.9 84: (ns/day) (hour/ns) -84: Performance: 103.175 0.233 +84: Performance: 124.512 0.193 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 84: @@ -80007,12 +80053,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.013 0.013 99.4 +84: Time: 0.038 0.038 99.7 84: (ns/day) (hour/ns) -84: Performance: 110.581 0.217 +84: Performance: 38.292 0.627 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (118 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (251 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -80061,9 +80107,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.013 0.013 99.3 +84: Time: 0.013 0.013 99.4 84: (ns/day) (hour/ns) -84: Performance: 115.391 0.208 +84: Performance: 109.078 0.220 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -80111,9 +80157,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 97.8 +84: Time: 0.016 0.016 99.5 84: (ns/day) (hour/ns) -84: Performance: 286.553 0.084 +84: Performance: 89.401 0.268 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -80163,9 +80209,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 98.9 +84: Time: 0.016 0.016 99.6 84: (ns/day) (hour/ns) -84: Performance: 160.671 0.149 +84: Performance: 89.204 0.269 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -80216,9 +80262,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 98.6 +84: Time: 0.028 0.028 99.7 84: (ns/day) (hour/ns) -84: Performance: 196.160 0.122 +84: Performance: 51.751 0.464 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 84: @@ -80269,9 +80315,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.0 +84: Time: 0.022 0.022 99.6 84: (ns/day) (hour/ns) -84: Performance: 177.166 0.135 +84: Performance: 66.341 0.362 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 84: @@ -80322,12 +80368,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.2 +84: Time: 0.024 0.024 99.6 84: (ns/day) (hour/ns) -84: Performance: 207.700 0.116 +84: Performance: 61.085 0.393 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (100 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (248 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -80376,9 +80422,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.3 +84: Time: 0.012 0.013 99.4 84: (ns/day) (hour/ns) -84: Performance: 156.467 0.153 +84: Performance: 117.135 0.205 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -80426,9 +80472,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.4 +84: Time: 0.014 0.014 99.5 84: (ns/day) (hour/ns) -84: Performance: 159.077 0.151 +84: Performance: 103.248 0.232 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -80478,9 +80524,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.4 +84: Time: 0.024 0.024 99.7 84: (ns/day) (hour/ns) -84: Performance: 298.392 0.080 +84: Performance: 60.731 0.395 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -80531,9 +80577,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.5 +84: Time: 0.017 0.017 99.5 84: (ns/day) (hour/ns) -84: Performance: 258.392 0.093 +84: Performance: 85.290 0.281 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 84: @@ -80584,9 +80630,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.5 +84: Time: 0.393 0.393 100.0 84: (ns/day) (hour/ns) -84: Performance: 264.721 0.091 +84: Performance: 3.735 6.425 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 84: @@ -80637,12 +80683,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.4 +84: Time: 0.137 0.137 99.9 84: (ns/day) (hour/ns) -84: Performance: 295.543 0.081 +84: Performance: 10.743 2.234 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (75 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (768 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -80687,9 +80733,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.5 +84: Time: 0.031 0.031 99.8 84: (ns/day) (hour/ns) -84: Performance: 281.421 0.085 +84: Performance: 47.761 0.502 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -80733,9 +80779,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 98.9 +84: Time: 0.014 0.015 99.5 84: (ns/day) (hour/ns) -84: Performance: 408.149 0.059 +84: Performance: 100.942 0.238 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -80789,9 +80835,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 98.6 +84: Time: 0.011 0.011 99.0 84: (ns/day) (hour/ns) -84: Performance: 386.583 0.062 +84: Performance: 134.291 0.179 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -80846,9 +80892,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.2 +84: Time: 0.010 0.010 99.2 84: (ns/day) (hour/ns) -84: Performance: 261.619 0.092 +84: Performance: 151.519 0.158 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 84: @@ -80903,9 +80949,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.4 +84: Time: 0.026 0.026 99.7 84: (ns/day) (hour/ns) -84: Performance: 308.724 0.078 +84: Performance: 56.219 0.427 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 84: @@ -80960,12 +81006,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.3 +84: Time: 0.021 0.021 99.7 84: (ns/day) (hour/ns) -84: Performance: 252.618 0.095 +84: Performance: 71.017 0.338 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (59 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (215 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -81018,9 +81064,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.5 +84: Time: 0.018 0.018 99.6 84: (ns/day) (hour/ns) -84: Performance: 244.555 0.098 +84: Performance: 79.666 0.301 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -81072,9 +81118,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.2 +84: Time: 0.011 0.011 99.4 84: (ns/day) (hour/ns) -84: Performance: 295.430 0.081 +84: Performance: 137.332 0.175 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -81128,9 +81174,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.2 +84: Time: 0.008 0.009 93.3 84: (ns/day) (hour/ns) -84: Performance: 407.851 0.059 +84: Performance: 165.363 0.145 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -81185,9 +81231,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.5 +84: Time: 0.019 0.019 99.4 84: (ns/day) (hour/ns) -84: Performance: 237.256 0.101 +84: Performance: 76.384 0.314 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 84: @@ -81242,9 +81288,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.006 99.3 +84: Time: 0.017 0.017 99.6 84: (ns/day) (hour/ns) -84: Performance: 265.291 0.090 +84: Performance: 84.792 0.283 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 84: @@ -81299,12 +81345,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.4 +84: Time: 0.020 0.020 99.6 84: (ns/day) (hour/ns) -84: Performance: 202.684 0.118 +84: Performance: 72.075 0.333 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (64 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (184 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -81349,9 +81395,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.5 +84: Time: 0.018 0.018 99.6 84: (ns/day) (hour/ns) -84: Performance: 262.477 0.091 +84: Performance: 81.862 0.293 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -81395,9 +81441,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 98.8 +84: Time: 0.013 0.014 98.3 84: (ns/day) (hour/ns) -84: Performance: 361.558 0.066 +84: Performance: 108.434 0.221 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -81443,9 +81489,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.3 +84: Time: 0.008 0.008 99.2 84: (ns/day) (hour/ns) -84: Performance: 342.788 0.070 +84: Performance: 173.543 0.138 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -81492,9 +81538,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.1 +84: Time: 0.014 0.014 99.4 84: (ns/day) (hour/ns) -84: Performance: 283.585 0.085 +84: Performance: 107.526 0.223 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 84: @@ -81541,9 +81587,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.1 +84: Time: 0.015 0.016 97.2 84: (ns/day) (hour/ns) -84: Performance: 262.119 0.092 +84: Performance: 93.517 0.257 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 84: @@ -81590,12 +81636,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.2 +84: Time: 0.454 0.454 100.0 84: (ns/day) (hour/ns) -84: Performance: 268.213 0.089 +84: Performance: 3.233 7.424 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (61 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (3141 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -81640,9 +81686,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.5 +84: Time: 0.475 0.475 99.9 84: (ns/day) (hour/ns) -84: Performance: 272.786 0.088 +84: Performance: 3.093 7.760 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -81686,9 +81732,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.2 +84: Time: 0.492 0.492 100.0 84: (ns/day) (hour/ns) -84: Performance: 409.968 0.059 +84: Performance: 2.986 8.038 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -81734,9 +81780,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.003 0.003 99.2 +84: Time: 0.312 0.312 100.0 84: (ns/day) (hour/ns) -84: Performance: 422.972 0.057 +84: Performance: 4.701 5.105 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -81783,9 +81829,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.5 +84: Time: 0.538 0.539 100.0 84: (ns/day) (hour/ns) -84: Performance: 261.763 0.092 +84: Performance: 2.727 8.800 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 84: @@ -81832,9 +81878,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.4 +84: Time: 1.090 1.090 100.0 84: (ns/day) (hour/ns) -84: Performance: 235.957 0.102 +84: Performance: 1.347 17.811 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 84: @@ -81881,12 +81927,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.5 +84: Time: 0.785 0.786 100.0 84: (ns/day) (hour/ns) -84: Performance: 238.164 0.101 +84: Performance: 1.870 12.835 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (62 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (4880 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -81936,9 +81982,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.4 +84: Time: 1.203 1.203 100.0 84: (ns/day) (hour/ns) -84: Performance: 329.039 0.073 +84: Performance: 1.221 19.664 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -81987,9 +82033,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.6 +84: Time: 0.303 0.303 100.0 84: (ns/day) (hour/ns) -84: Performance: 247.195 0.097 +84: Performance: 4.853 4.945 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -82048,9 +82094,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.3 +84: Time: 0.393 0.393 100.0 84: (ns/day) (hour/ns) -84: Performance: 250.890 0.096 +84: Performance: 3.741 6.416 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -82110,9 +82156,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.5 +84: Time: 0.524 0.525 100.0 84: (ns/day) (hour/ns) -84: Performance: 259.252 0.093 +84: Performance: 2.800 8.571 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 84: @@ -82172,9 +82218,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.3 +84: Time: 0.649 0.649 100.0 84: (ns/day) (hour/ns) -84: Performance: 237.723 0.101 +84: Performance: 2.263 10.605 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 84: @@ -82234,12 +82280,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.5 +84: Time: 0.476 0.476 100.0 84: (ns/day) (hour/ns) -84: Performance: 263.397 0.091 +84: Performance: 3.083 7.785 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (62 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (3985 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -82297,9 +82343,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.5 +84: Time: 0.119 0.119 99.9 84: (ns/day) (hour/ns) -84: Performance: 243.897 0.098 +84: Performance: 12.295 1.952 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -82356,9 +82402,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 98.8 +84: Time: 0.081 0.081 99.9 84: (ns/day) (hour/ns) -84: Performance: 413.963 0.058 +84: Performance: 18.107 1.325 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -82417,9 +82463,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.1 +84: Time: 0.066 0.066 99.9 84: (ns/day) (hour/ns) -84: Performance: 403.339 0.060 +84: Performance: 22.142 1.084 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -82479,9 +82525,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.5 +84: Time: 0.105 0.105 99.9 84: (ns/day) (hour/ns) -84: Performance: 249.235 0.096 +84: Performance: 14.002 1.714 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 84: @@ -82541,9 +82587,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.175 0.175 100.0 84: (ns/day) (hour/ns) -84: Performance: 207.476 0.116 +84: Performance: 8.401 2.857 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 84: @@ -82603,12 +82649,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.4 +84: Time: 0.089 0.089 99.9 84: (ns/day) (hour/ns) -84: Performance: 290.594 0.083 +84: Performance: 16.573 1.448 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (60 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (739 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -82658,9 +82704,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.4 +84: Time: 0.119 0.119 99.9 84: (ns/day) (hour/ns) -84: Performance: 309.889 0.077 +84: Performance: 12.292 1.952 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -82709,9 +82755,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.003 0.003 98.8 +84: Time: 0.063 0.063 99.9 84: (ns/day) (hour/ns) -84: Performance: 437.760 0.055 +84: Performance: 23.255 1.032 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -82762,9 +82808,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.003 0.003 99.0 +84: Time: 0.020 0.020 99.7 84: (ns/day) (hour/ns) -84: Performance: 524.618 0.046 +84: Performance: 73.132 0.328 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -82816,9 +82862,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.1 +84: Time: 0.028 0.029 99.8 84: (ns/day) (hour/ns) -84: Performance: 174.858 0.137 +84: Performance: 51.525 0.466 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 84: @@ -82870,9 +82916,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.058 0.058 99.9 +84: Time: 0.080 0.080 99.9 84: (ns/day) (hour/ns) -84: Performance: 25.493 0.941 +84: Performance: 18.393 1.305 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 84: @@ -82924,12 +82970,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.1 +84: Time: 0.069 0.069 99.7 84: (ns/day) (hour/ns) -84: Performance: 166.918 0.144 +84: Performance: 21.166 1.134 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (135 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (450 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -82979,9 +83025,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.015 0.015 99.4 +84: Time: 0.070 0.070 99.9 84: (ns/day) (hour/ns) -84: Performance: 99.400 0.241 +84: Performance: 21.082 1.138 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -83030,9 +83076,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.013 0.013 99.4 +84: Time: 0.068 0.068 99.9 84: (ns/day) (hour/ns) -84: Performance: 115.979 0.207 +84: Performance: 21.597 1.111 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -83083,9 +83129,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.008 99.2 +84: Time: 0.126 0.126 99.9 84: (ns/day) (hour/ns) -84: Performance: 194.426 0.123 +84: Performance: 11.681 2.055 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -83137,9 +83183,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.012 0.012 98.4 +84: Time: 0.122 0.122 100.0 84: (ns/day) (hour/ns) -84: Performance: 123.637 0.194 +84: Performance: 12.075 1.988 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 84: @@ -83191,9 +83237,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.013 0.014 99.3 +84: Time: 0.108 0.108 99.9 84: (ns/day) (hour/ns) -84: Performance: 108.134 0.222 +84: Performance: 13.634 1.760 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 84: @@ -83245,12 +83291,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.020 0.020 99.6 +84: Time: 0.046 0.046 99.8 84: (ns/day) (hour/ns) -84: Performance: 74.152 0.324 +84: Performance: 32.117 0.747 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (171 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (594 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -83295,9 +83341,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.015 0.015 99.5 +84: Time: 0.063 0.063 99.9 84: (ns/day) (hour/ns) -84: Performance: 100.571 0.239 +84: Performance: 23.269 1.031 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -83341,9 +83387,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.1 +84: Time: 0.025 0.025 99.8 84: (ns/day) (hour/ns) -84: Performance: 193.967 0.124 +84: Performance: 58.529 0.410 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -83397,9 +83443,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 98.6 +84: Time: 0.107 0.107 99.9 84: (ns/day) (hour/ns) -84: Performance: 310.953 0.077 +84: Performance: 13.753 1.745 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -83454,9 +83500,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.011 0.011 99.4 +84: Time: 0.378 0.378 100.0 84: (ns/day) (hour/ns) -84: Performance: 131.132 0.183 +84: Performance: 3.889 6.172 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 84: @@ -83511,9 +83557,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.0 +84: Time: 0.012 0.012 99.6 84: (ns/day) (hour/ns) -84: Performance: 201.669 0.119 +84: Performance: 125.376 0.191 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 84: @@ -83568,12 +83614,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 98.8 +84: Time: 0.015 0.015 99.6 84: (ns/day) (hour/ns) -84: Performance: 177.436 0.135 +84: Performance: 100.820 0.238 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (133 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (698 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -83626,9 +83672,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.012 0.012 99.4 +84: Time: 0.015 0.015 99.8 84: (ns/day) (hour/ns) -84: Performance: 118.644 0.202 +84: Performance: 95.113 0.252 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -83680,9 +83726,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.013 0.013 99.5 +84: Time: 0.008 0.008 99.7 84: (ns/day) (hour/ns) -84: Performance: 116.711 0.206 +84: Performance: 180.224 0.133 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -83736,9 +83782,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.013 0.013 99.5 +84: Time: 0.007 0.007 99.7 84: (ns/day) (hour/ns) -84: Performance: 116.735 0.206 +84: Performance: 199.592 0.120 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -83793,9 +83839,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.089 0.090 99.2 +84: Time: 0.012 0.012 99.7 84: (ns/day) (hour/ns) -84: Performance: 16.410 1.463 +84: Performance: 123.283 0.195 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 84: @@ -83850,9 +83896,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.014 0.014 99.2 +84: Time: 0.012 0.012 99.4 84: (ns/day) (hour/ns) -84: Performance: 105.158 0.228 +84: Performance: 127.002 0.189 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 84: @@ -83907,12 +83953,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.015 0.015 99.5 +84: Time: 0.011 0.011 99.4 84: (ns/day) (hour/ns) -84: Performance: 94.987 0.253 +84: Performance: 136.173 0.176 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (1266 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (106 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -83957,9 +84003,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.3 +84: Time: 0.022 0.022 99.8 84: (ns/day) (hour/ns) -84: Performance: 157.540 0.152 +84: Performance: 67.961 0.353 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -84003,9 +84049,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.010 0.010 98.1 +84: Time: 0.012 0.012 99.4 84: (ns/day) (hour/ns) -84: Performance: 146.887 0.163 +84: Performance: 121.816 0.197 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -84051,9 +84097,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.2 +84: Time: 0.009 0.009 99.4 84: (ns/day) (hour/ns) -84: Performance: 196.010 0.122 +84: Performance: 167.973 0.143 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -84100,9 +84146,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.013 0.013 99.1 +84: Time: 0.011 0.012 99.4 84: (ns/day) (hour/ns) -84: Performance: 113.782 0.211 +84: Performance: 127.185 0.189 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 84: @@ -84149,9 +84195,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.012 0.013 99.3 +84: Time: 0.009 0.010 99.3 84: (ns/day) (hour/ns) -84: Performance: 116.811 0.205 +84: Performance: 153.807 0.156 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 84: @@ -84198,12 +84244,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.024 0.024 99.4 +84: Time: 0.014 0.014 99.5 84: (ns/day) (hour/ns) -84: Performance: 60.660 0.396 +84: Performance: 102.252 0.235 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (160 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (112 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -84248,9 +84294,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.2 +84: Time: 0.010 0.010 99.7 84: (ns/day) (hour/ns) -84: Performance: 180.923 0.133 +84: Performance: 143.166 0.168 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -84294,9 +84340,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.014 0.014 99.4 +84: Time: 0.007 0.007 99.7 84: (ns/day) (hour/ns) -84: Performance: 106.533 0.225 +84: Performance: 199.760 0.120 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -84342,9 +84388,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.014 0.014 99.1 +84: Time: 0.006 0.006 99.6 84: (ns/day) (hour/ns) -84: Performance: 107.363 0.224 +84: Performance: 250.787 0.096 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -84391,9 +84437,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.3 +84: Time: 0.012 0.012 99.6 84: (ns/day) (hour/ns) -84: Performance: 163.212 0.147 +84: Performance: 125.655 0.191 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 84: @@ -84440,9 +84486,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.011 0.011 99.3 +84: Time: 0.020 0.020 99.8 84: (ns/day) (hour/ns) -84: Performance: 135.825 0.177 +84: Performance: 74.009 0.324 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 84: @@ -84489,12 +84535,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.018 0.018 99.5 +84: Time: 0.010 0.011 99.7 84: (ns/day) (hour/ns) -84: Performance: 79.987 0.300 +84: Performance: 139.595 0.172 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (162 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (107 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -84543,9 +84589,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.014 0.014 99.6 +84: Time: 0.010 0.010 99.8 84: (ns/day) (hour/ns) -84: Performance: 102.683 0.234 +84: Performance: 150.670 0.159 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -84593,9 +84639,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.021 0.021 99.7 +84: Time: 0.006 0.006 99.7 84: (ns/day) (hour/ns) -84: Performance: 69.319 0.346 +84: Performance: 232.388 0.103 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -84653,9 +84699,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.4 +84: Time: 0.026 0.026 99.9 84: (ns/day) (hour/ns) -84: Performance: 192.212 0.125 +84: Performance: 56.570 0.424 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -84714,9 +84760,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.5 +84: Time: 0.026 0.026 99.9 84: (ns/day) (hour/ns) -84: Performance: 155.791 0.154 +84: Performance: 57.118 0.420 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 84: @@ -84775,9 +84821,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.017 0.017 99.7 +84: Time: 0.014 0.014 99.7 84: (ns/day) (hour/ns) -84: Performance: 86.723 0.277 +84: Performance: 103.359 0.232 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 84: @@ -84836,12 +84882,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.021 0.021 99.6 +84: Time: 0.014 0.014 99.9 84: (ns/day) (hour/ns) -84: Performance: 70.404 0.341 +84: Performance: 108.412 0.221 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (162 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (134 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -84898,9 +84944,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.021 0.021 99.6 +84: Time: 0.027 0.027 99.6 84: (ns/day) (hour/ns) -84: Performance: 69.129 0.347 +84: Performance: 54.085 0.444 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -84956,9 +85002,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.5 +84: Time: 0.024 0.024 99.8 84: (ns/day) (hour/ns) -84: Performance: 156.806 0.153 +84: Performance: 59.980 0.400 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -85016,9 +85062,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.015 0.015 99.6 +84: Time: 0.014 0.014 99.8 84: (ns/day) (hour/ns) -84: Performance: 98.596 0.243 +84: Performance: 102.905 0.233 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -85077,9 +85123,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.017 0.017 99.7 +84: Time: 0.016 0.016 99.8 84: (ns/day) (hour/ns) -84: Performance: 86.346 0.278 +84: Performance: 89.815 0.267 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 84: @@ -85138,9 +85184,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.015 0.015 99.6 +84: Time: 0.015 0.015 99.8 84: (ns/day) (hour/ns) -84: Performance: 100.068 0.240 +84: Performance: 98.175 0.244 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 84: @@ -85199,12 +85245,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.015 0.015 99.6 +84: Time: 0.141 0.141 100.0 84: (ns/day) (hour/ns) -84: Performance: 95.043 0.253 +84: Performance: 10.396 2.309 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (183 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (300 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -85253,9 +85299,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.014 0.014 99.7 +84: Time: 0.063 0.063 99.9 84: (ns/day) (hour/ns) -84: Performance: 104.219 0.230 +84: Performance: 23.304 1.030 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -85303,9 +85349,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.016 0.016 99.7 +84: Time: 0.020 0.020 99.7 84: (ns/day) (hour/ns) -84: Performance: 93.007 0.258 +84: Performance: 71.740 0.335 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -85355,9 +85401,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.015 0.015 99.6 +84: Time: 0.021 0.021 99.7 84: (ns/day) (hour/ns) -84: Performance: 96.102 0.250 +84: Performance: 70.209 0.342 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -85408,9 +85454,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.027 0.027 99.8 +84: Time: 0.023 0.023 99.7 84: (ns/day) (hour/ns) -84: Performance: 55.003 0.436 +84: Performance: 64.539 0.372 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 84: @@ -85461,9 +85507,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.023 0.023 99.7 +84: Time: 0.014 0.014 99.7 84: (ns/day) (hour/ns) -84: Performance: 63.016 0.381 +84: Performance: 108.183 0.222 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 84: @@ -85514,12 +85560,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.020 0.020 99.7 +84: Time: 0.024 0.024 99.8 84: (ns/day) (hour/ns) -84: Performance: 72.637 0.330 +84: Performance: 60.051 0.400 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (214 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (234 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -85564,9 +85610,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.020 0.020 99.6 +84: Time: 0.019 0.019 99.6 84: (ns/day) (hour/ns) -84: Performance: 73.747 0.325 +84: Performance: 75.419 0.318 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -85610,9 +85656,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 98.8 +84: Time: 0.018 0.018 99.6 84: (ns/day) (hour/ns) -84: Performance: 184.069 0.130 +84: Performance: 81.025 0.296 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -85666,9 +85712,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 98.4 +84: Time: 0.012 0.012 99.5 84: (ns/day) (hour/ns) -84: Performance: 182.764 0.131 +84: Performance: 123.437 0.194 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -85723,9 +85769,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.016 0.016 99.6 +84: Time: 0.014 0.014 99.5 84: (ns/day) (hour/ns) -84: Performance: 89.084 0.269 +84: Performance: 102.303 0.235 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 84: @@ -85780,9 +85826,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.018 0.018 99.6 +84: Time: 0.015 0.015 99.6 84: (ns/day) (hour/ns) -84: Performance: 79.414 0.302 +84: Performance: 97.873 0.245 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 84: @@ -85837,12 +85883,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.013 0.013 99.5 +84: Time: 0.022 0.022 99.7 84: (ns/day) (hour/ns) -84: Performance: 111.739 0.215 +84: Performance: 65.643 0.366 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (154 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (174 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -85895,9 +85941,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.012 0.012 99.4 +84: Time: 0.014 0.014 99.4 84: (ns/day) (hour/ns) -84: Performance: 122.853 0.195 +84: Performance: 103.922 0.231 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -85949,9 +85995,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.2 +84: Time: 0.020 0.020 99.6 84: (ns/day) (hour/ns) -84: Performance: 168.106 0.143 +84: Performance: 74.943 0.320 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -86005,9 +86051,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.014 0.014 99.5 +84: Time: 0.019 0.019 99.6 84: (ns/day) (hour/ns) -84: Performance: 107.260 0.224 +84: Performance: 75.834 0.316 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -86062,9 +86108,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.014 0.014 99.5 +84: Time: 0.026 0.027 99.7 84: (ns/day) (hour/ns) -84: Performance: 104.334 0.230 +84: Performance: 55.394 0.433 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 84: @@ -86119,9 +86165,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.012 0.012 99.4 +84: Time: 0.014 0.014 99.1 84: (ns/day) (hour/ns) -84: Performance: 121.551 0.197 +84: Performance: 101.474 0.237 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 84: @@ -86176,12 +86222,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.013 0.013 99.5 +84: Time: 0.018 0.018 99.5 84: (ns/day) (hour/ns) -84: Performance: 114.142 0.210 +84: Performance: 83.295 0.288 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (126 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (179 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -86226,9 +86272,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.014 0.015 99.5 +84: Time: 0.016 0.017 99.5 84: (ns/day) (hour/ns) -84: Performance: 100.833 0.238 +84: Performance: 88.583 0.271 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -86272,9 +86318,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.254 0.254 100.0 +84: Time: 0.030 0.031 99.7 84: (ns/day) (hour/ns) -84: Performance: 5.787 4.147 +84: Performance: 48.059 0.499 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -86320,9 +86366,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.028 0.028 99.7 +84: Time: 0.055 0.055 99.8 84: (ns/day) (hour/ns) -84: Performance: 52.308 0.459 +84: Performance: 26.880 0.893 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -86369,9 +86415,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.019 0.019 99.7 +84: Time: 0.020 0.020 99.7 84: (ns/day) (hour/ns) -84: Performance: 77.335 0.310 +84: Performance: 72.992 0.329 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 84: @@ -86420,7 +86466,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.015 0.015 99.5 84: (ns/day) (hour/ns) -84: Performance: 99.854 0.240 +84: Performance: 97.722 0.246 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 84: @@ -86467,12 +86513,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.016 0.016 99.3 +84: Time: 0.018 0.018 99.0 84: (ns/day) (hour/ns) -84: Performance: 91.595 0.262 +84: Performance: 81.010 0.296 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (422 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (244 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -86517,9 +86563,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.013 0.013 97.7 +84: Time: 0.014 0.014 99.4 84: (ns/day) (hour/ns) -84: Performance: 110.439 0.217 +84: Performance: 105.627 0.227 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -86563,9 +86609,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.017 0.017 99.4 +84: Time: 0.013 0.013 99.3 84: (ns/day) (hour/ns) -84: Performance: 87.558 0.274 +84: Performance: 112.724 0.213 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -86619,9 +86665,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.016 0.016 99.5 +84: Time: 0.015 0.015 99.5 84: (ns/day) (hour/ns) -84: Performance: 91.101 0.263 +84: Performance: 98.625 0.243 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -86676,9 +86722,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.015 0.015 99.6 +84: Time: 0.012 0.012 99.3 84: (ns/day) (hour/ns) -84: Performance: 96.507 0.249 +84: Performance: 120.960 0.198 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 84: @@ -86733,9 +86779,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.012 0.012 99.4 +84: Time: 0.014 0.014 99.5 84: (ns/day) (hour/ns) -84: Performance: 122.251 0.196 +84: Performance: 107.842 0.223 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 84: @@ -86790,12 +86836,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.017 0.017 99.5 +84: Time: 0.018 0.019 99.4 84: (ns/day) (hour/ns) -84: Performance: 84.756 0.283 +84: Performance: 79.237 0.303 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (183 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (140 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -86850,9 +86896,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.014 0.014 99.4 +84: Time: 0.023 0.023 99.5 84: (ns/day) (hour/ns) -84: Performance: 101.806 0.236 +84: Performance: 63.648 0.377 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -86908,7 +86954,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.014 0.014 99.5 84: (ns/day) (hour/ns) -84: Performance: 102.784 0.233 +84: Performance: 107.814 0.223 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -86972,9 +87018,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.010 0.010 99.2 +84: Time: 0.008 0.009 99.0 84: (ns/day) (hour/ns) -84: Performance: 141.626 0.169 +84: Performance: 172.117 0.139 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -87039,9 +87085,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.015 0.015 99.5 +84: Time: 0.024 0.024 99.6 84: (ns/day) (hour/ns) -84: Performance: 95.237 0.252 +84: Performance: 61.321 0.391 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 84: @@ -87106,9 +87152,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.016 0.016 99.5 +84: Time: 0.015 0.015 99.5 84: (ns/day) (hour/ns) -84: Performance: 92.314 0.260 +84: Performance: 97.686 0.246 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 84: @@ -87173,12 +87219,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.023 0.023 99.7 +84: Time: 0.013 0.013 99.5 84: (ns/day) (hour/ns) -84: Performance: 64.835 0.370 +84: Performance: 111.313 0.216 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (150 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (139 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -87223,9 +87269,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.3 +84: Time: 0.014 0.014 99.6 84: (ns/day) (hour/ns) -84: Performance: 156.225 0.154 +84: Performance: 105.535 0.227 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -87269,9 +87315,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.015 0.015 99.5 +84: Time: 0.014 0.014 99.5 84: (ns/day) (hour/ns) -84: Performance: 95.429 0.251 +84: Performance: 107.387 0.223 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -87317,9 +87363,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.1 +84: Time: 0.011 0.011 99.2 84: (ns/day) (hour/ns) -84: Performance: 193.189 0.124 +84: Performance: 134.885 0.178 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -87366,9 +87412,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.013 0.013 99.5 +84: Time: 0.017 0.017 99.6 84: (ns/day) (hour/ns) -84: Performance: 111.877 0.215 +84: Performance: 85.302 0.281 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 84: @@ -87415,9 +87461,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.014 0.014 99.5 +84: Time: 0.013 0.013 99.5 84: (ns/day) (hour/ns) -84: Performance: 103.773 0.231 +84: Performance: 110.194 0.218 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 84: @@ -87464,18 +87510,18 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.011 0.011 98.8 +84: Time: 0.012 0.012 99.3 84: (ns/day) (hour/ns) -84: Performance: 133.242 0.180 +84: Performance: 118.280 0.203 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (116 ms) -84: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (4547 ms total) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (125 ms) +84: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (18483 ms total) 84: 84: [----------] Global test environment tear-down -84: [==========] 25 tests from 1 test suite ran. (4581 ms total) +84: [==========] 25 tests from 1 test suite ran. (18564 ms total) 84: [ PASSED ] 25 tests. -84/92 Test #84: MdrunCoordinationCouplingTests1Rank ....... Passed 4.60 sec +84/92 Test #84: MdrunCoordinationCouplingTests1Rank ....... Passed 18.60 sec test 85 Start 85: MdrunCoordinationCouplingTests2Ranks @@ -87538,18 +87584,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 0.3%. -85: The balanceable part of the MD step is 45%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.1%. +85: Average load imbalance: 1.8%. +85: The balanceable part of the MD step is 50%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.9%. 85: 85: -85: NOTE: 51 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.029 0.015 198.4 +85: Time: 0.026 0.013 198.3 85: (ns/day) (hour/ns) -85: Performance: 100.561 0.239 +85: Performance: 111.827 0.215 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -87602,18 +87648,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 0.3%. -85: The balanceable part of the MD step is 50%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.1%. +85: Average load imbalance: 3.5%. +85: The balanceable part of the MD step is 47%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.7%. 85: 85: -85: NOTE: 43 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.016 0.009 182.3 +85: Time: 0.018 0.009 198.2 85: (ns/day) (hour/ns) -85: Performance: 172.469 0.139 +85: Performance: 158.305 0.152 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -87675,19 +87721,20 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.2%. -85: The balanceable part of the MD step is 40%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.3%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 7.5%. +85: The balanceable part of the MD step is 39%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.9%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 44 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 197.9 +85: Time: 0.019 0.010 198.5 85: (ns/day) (hour/ns) -85: Performance: 212.930 0.113 +85: Performance: 153.767 0.156 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -87751,18 +87798,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.5%. -85: The balanceable part of the MD step is 40%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.4%. +85: Average load imbalance: 0.2%. +85: The balanceable part of the MD step is 38%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.1%. 85: 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 50 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.018 0.009 197.8 +85: Time: 1.190 0.595 200.0 85: (ns/day) (hour/ns) -85: Performance: 158.376 0.152 +85: Performance: 2.469 9.722 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: @@ -87825,19 +87872,20 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 0.9%. -85: The balanceable part of the MD step is 37%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.3%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 5.7%. +85: The balanceable part of the MD step is 35%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.0%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 50 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.030 0.015 198.9 +85: Time: 3.245 1.623 200.0 85: (ns/day) (hour/ns) -85: Performance: 96.212 0.249 +85: Performance: 0.905 26.516 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: @@ -87901,21 +87949,21 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.7%. -85: The balanceable part of the MD step is 40%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.1%. +85: Average load imbalance: 1.5%. +85: The balanceable part of the MD step is 35%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.5%. 85: 85: -85: NOTE: 41 % of the run time was spent communicating energies, +85: NOTE: 50 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.024 0.013 178.4 +85: Time: 0.943 0.472 200.0 85: (ns/day) (hour/ns) -85: Performance: 110.201 0.218 +85: Performance: 3.114 7.708 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (210 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (2867 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -87978,17 +88026,17 @@ 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 0.5%. -85: The balanceable part of the MD step is 54%, load imbalance is computed from this. +85: The balanceable part of the MD step is 53%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 0.3%. 85: 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.026 0.013 198.6 +85: Time: 0.027 0.013 198.4 85: (ns/day) (hour/ns) -85: Performance: 110.191 0.218 +85: Performance: 109.314 0.220 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -88049,18 +88097,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 0.7%. -85: The balanceable part of the MD step is 50%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.4%. +85: Average load imbalance: 2.0%. +85: The balanceable part of the MD step is 31%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.6%. 85: 85: 85: NOTE: 42 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 196.9 +85: Time: 0.022 0.011 198.2 85: (ns/day) (hour/ns) -85: Performance: 247.936 0.097 +85: Performance: 131.402 0.183 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -88123,18 +88171,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 0.6%. -85: The balanceable part of the MD step is 15%, load imbalance is computed from this. +85: Average load imbalance: 0.3%. +85: The balanceable part of the MD step is 45%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 0.1%. 85: 85: -85: NOTE: 37 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.020 0.010 192.3 +85: Time: 0.022 0.011 192.2 85: (ns/day) (hour/ns) -85: Performance: 141.353 0.170 +85: Performance: 128.790 0.186 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -88198,18 +88246,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 0.3%. +85: Average load imbalance: 2.4%. 85: The balanceable part of the MD step is 43%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.1%. +85: Part of the total run time spent waiting due to load imbalance: 1.0%. 85: 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.021 0.011 198.2 +85: Time: 0.042 0.021 199.2 85: (ns/day) (hour/ns) -85: Performance: 136.221 0.176 +85: Performance: 70.171 0.342 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 85: @@ -88273,18 +88321,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 0.3%. -85: The balanceable part of the MD step is 42%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.1%. +85: Average load imbalance: 0.8%. +85: The balanceable part of the MD step is 39%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.3%. 85: 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.034 0.017 198.8 +85: Time: 0.028 0.014 198.7 85: (ns/day) (hour/ns) -85: Performance: 87.061 0.276 +85: Performance: 106.017 0.226 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 85: @@ -88348,25 +88396,21 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.1%. -85: The balanceable part of the MD step is 43%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.5%. -85: +85: Average load imbalance: 0.3%. +85: The balanceable part of the MD step is 45%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.1%. 85: -85: NOTE: 11 % of the run time was spent in domain decomposition, -85: 1 % of the run time was spent in pair search, -85: you might want to increase nstlist (this has no effect on accuracy) 85: -85: NOTE: 42 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.022 0.011 197.4 +85: Time: 0.025 0.013 198.4 85: (ns/day) (hour/ns) -85: Performance: 134.468 0.178 +85: Performance: 117.143 0.205 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (198 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (152 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -88420,18 +88464,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.2%. -85: The balanceable part of the MD step is 54%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.6%. +85: Average load imbalance: 2.6%. +85: The balanceable part of the MD step is 53%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.4%. 85: 85: -85: NOTE: 43 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.019 0.010 198.1 +85: Time: 0.026 0.013 198.8 85: (ns/day) (hour/ns) -85: Performance: 153.654 0.156 +85: Performance: 110.273 0.218 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -88483,19 +88527,20 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 0.2%. -85: The balanceable part of the MD step is 50%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.1%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 5.0%. +85: The balanceable part of the MD step is 43%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.1%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.022 0.011 198.4 +85: Time: 0.026 0.013 199.3 85: (ns/day) (hour/ns) -85: Performance: 132.797 0.181 +85: Performance: 111.155 0.216 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -88550,18 +88595,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 0.3%. -85: The balanceable part of the MD step is 43%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.1%. +85: Average load imbalance: 3.3%. +85: The balanceable part of the MD step is 52%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.7%. 85: 85: 85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.027 0.014 188.5 +85: Time: 0.016 0.008 194.4 85: (ns/day) (hour/ns) -85: Performance: 101.921 0.235 +85: Performance: 178.892 0.134 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -88617,18 +88662,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.1%. -85: The balanceable part of the MD step is 25%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.3%. +85: Average load imbalance: 0.5%. +85: The balanceable part of the MD step is 42%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.2%. 85: 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.018 0.009 197.5 +85: Time: 0.028 0.014 198.6 85: (ns/day) (hour/ns) -85: Performance: 163.863 0.146 +85: Performance: 103.648 0.232 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 85: @@ -88683,19 +88728,25 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.0%. -85: The balanceable part of the MD step is 45%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.9%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 13.5%. +85: The balanceable part of the MD step is 40%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 5.4%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: +85: NOTE: 5.4 % of the available CPU time was lost due to load imbalance +85: in the domain decomposition. +85: You can consider manually changing the decomposition (option -dd); +85: e.g. by using fewer domains along the box dimension in which there is +85: considerable inhomogeneity in the simulated system. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.019 0.009 197.8 +85: Time: 0.037 0.019 198.3 85: (ns/day) (hour/ns) -85: Performance: 157.036 0.153 +85: Performance: 78.318 0.306 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 85: @@ -88750,22 +88801,23 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.9%. -85: The balanceable part of the MD step is 40%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.8%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 5.6%. +85: The balanceable part of the MD step is 41%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.3%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.018 0.009 197.9 +85: Time: 0.044 0.022 199.1 85: (ns/day) (hour/ns) -85: Performance: 164.469 0.146 +85: Performance: 65.891 0.364 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (217 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (162 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -88819,18 +88871,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.4%. -85: The balanceable part of the MD step is 54%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.8%. +85: Average load imbalance: 0.6%. +85: The balanceable part of the MD step is 52%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.3%. 85: 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.026 0.013 196.8 +85: Time: 0.054 0.027 199.3 85: (ns/day) (hour/ns) -85: Performance: 109.136 0.220 +85: Performance: 54.546 0.440 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -88883,18 +88935,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.1%. -85: The balanceable part of the MD step is 24%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.3%. +85: Average load imbalance: 0.9%. +85: The balanceable part of the MD step is 49%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.4%. 85: 85: -85: NOTE: 37 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.016 0.008 197.1 +85: Time: 0.024 0.012 199.0 85: (ns/day) (hour/ns) -85: Performance: 177.918 0.135 +85: Performance: 123.976 0.194 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -88948,19 +89000,20 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 4.5%. -85: The balanceable part of the MD step is 42%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.9%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 8.8%. +85: The balanceable part of the MD step is 47%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 4.1%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 44 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.016 0.008 197.5 +85: Time: 0.028 0.014 198.8 85: (ns/day) (hour/ns) -85: Performance: 181.242 0.132 +85: Performance: 104.900 0.229 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -89016,18 +89069,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.8%. -85: The balanceable part of the MD step is 41%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.8%. +85: Average load imbalance: 4.1%. +85: The balanceable part of the MD step is 39%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.6%. 85: 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.019 0.010 197.3 +85: Time: 0.036 0.018 199.4 85: (ns/day) (hour/ns) -85: Performance: 148.852 0.161 +85: Performance: 80.441 0.298 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 85: @@ -89082,19 +89135,25 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 4.2%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 12.4%. 85: The balanceable part of the MD step is 42%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.8%. +85: Part of the total run time spent waiting due to load imbalance: 5.3%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: +85: NOTE: 5.3 % of the available CPU time was lost due to load imbalance +85: in the domain decomposition. +85: You can consider manually changing the decomposition (option -dd); +85: e.g. by using fewer domains along the box dimension in which there is +85: considerable inhomogeneity in the simulated system. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.031 0.015 198.8 +85: Time: 0.068 0.034 199.4 85: (ns/day) (hour/ns) -85: Performance: 94.861 0.253 +85: Performance: 43.135 0.556 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 85: @@ -89150,21 +89209,21 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.2%. +85: Average load imbalance: 0.4%. 85: The balanceable part of the MD step is 43%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.4%. +85: Part of the total run time spent waiting due to load imbalance: 0.2%. 85: 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.027 0.014 198.6 +85: Time: 0.045 0.022 199.0 85: (ns/day) (hour/ns) -85: Performance: 107.102 0.224 +85: Performance: 65.282 0.368 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (173 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (203 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -89211,13 +89270,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.037 0.019 198.7 +85: Time: 0.019 0.010 198.4 85: (ns/day) (hour/ns) -85: Performance: 78.644 0.305 +85: Performance: 150.722 0.159 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -89267,9 +89326,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.020 0.010 198.0 +85: Time: 0.029 0.015 198.9 85: (ns/day) (hour/ns) -85: Performance: 144.276 0.166 +85: Performance: 100.237 0.239 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -89325,13 +89384,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.030 0.015 198.4 +85: Time: 0.019 0.010 197.7 85: (ns/day) (hour/ns) -85: Performance: 97.817 0.245 +85: Performance: 149.500 0.161 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -89388,13 +89447,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.068 0.034 197.4 +85: Time: 0.029 0.014 198.9 85: (ns/day) (hour/ns) -85: Performance: 42.577 0.564 +85: Performance: 101.519 0.236 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 85: @@ -89455,9 +89514,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.036 0.018 198.6 +85: Time: 0.026 0.013 198.6 85: (ns/day) (hour/ns) -85: Performance: 82.012 0.293 +85: Performance: 111.706 0.215 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 85: @@ -89514,16 +89573,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 54 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.030 0.015 198.5 +85: Time: 0.044 0.022 199.4 85: (ns/day) (hour/ns) -85: Performance: 96.064 0.250 +85: Performance: 66.448 0.361 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (298 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (157 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -89578,13 +89637,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.021 0.010 197.6 +85: Time: 0.025 0.013 198.7 85: (ns/day) (hour/ns) -85: Performance: 140.677 0.171 +85: Performance: 115.802 0.207 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -89638,13 +89697,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 42 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.026 0.014 180.1 +85: Time: 0.030 0.015 198.6 85: (ns/day) (hour/ns) -85: Performance: 102.999 0.233 +85: Performance: 95.859 0.250 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -89700,13 +89759,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 42 % of the run time was spent communicating energies, +85: NOTE: 33 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.035 0.020 179.2 +85: Time: 0.023 0.012 198.2 85: (ns/day) (hour/ns) -85: Performance: 75.123 0.319 +85: Performance: 124.609 0.193 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -89767,9 +89826,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.033 0.016 198.6 +85: Time: 0.026 0.013 198.2 85: (ns/day) (hour/ns) -85: Performance: 89.466 0.268 +85: Performance: 112.204 0.214 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 85: @@ -89826,13 +89885,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.026 0.013 198.2 +85: Time: 0.068 0.034 199.4 85: (ns/day) (hour/ns) -85: Performance: 111.942 0.214 +85: Performance: 42.851 0.560 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 85: @@ -89889,16 +89948,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.026 0.013 197.1 +85: Time: 0.057 0.029 199.3 85: (ns/day) (hour/ns) -85: Performance: 109.717 0.219 +85: Performance: 51.530 0.466 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (237 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (194 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -89945,13 +90004,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.033 0.017 198.8 +85: Time: 0.065 0.033 199.4 85: (ns/day) (hour/ns) -85: Performance: 87.307 0.275 +85: Performance: 45.190 0.531 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -89997,13 +90056,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.020 0.010 197.6 +85: Time: 0.043 0.021 198.9 85: (ns/day) (hour/ns) -85: Performance: 144.156 0.166 +85: Performance: 68.538 0.350 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -90051,13 +90110,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.021 0.011 197.4 +85: Time: 0.031 0.016 198.8 85: (ns/day) (hour/ns) -85: Performance: 135.681 0.177 +85: Performance: 93.636 0.256 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -90106,13 +90165,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.016 0.008 196.9 +85: Time: 0.025 0.012 198.9 85: (ns/day) (hour/ns) -85: Performance: 182.612 0.131 +85: Performance: 118.557 0.202 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 85: @@ -90161,13 +90220,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.033 0.016 198.5 +85: Time: 0.029 0.014 198.8 85: (ns/day) (hour/ns) -85: Performance: 89.416 0.268 +85: Performance: 101.564 0.236 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 85: @@ -90216,16 +90275,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.024 0.012 197.9 +85: Time: 0.033 0.017 198.7 85: (ns/day) (hour/ns) -85: Performance: 121.816 0.197 +85: Performance: 87.615 0.274 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (280 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (190 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -90272,13 +90331,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.057 0.031 187.7 +85: Time: 0.024 0.012 197.2 85: (ns/day) (hour/ns) -85: Performance: 47.975 0.500 +85: Performance: 120.963 0.198 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -90324,13 +90383,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.033 0.017 198.6 +85: Time: 0.019 0.010 197.4 85: (ns/day) (hour/ns) -85: Performance: 87.713 0.274 +85: Performance: 149.873 0.160 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -90378,13 +90437,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.016 0.008 197.5 +85: Time: 0.024 0.012 198.7 85: (ns/day) (hour/ns) -85: Performance: 180.314 0.133 +85: Performance: 122.383 0.196 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -90433,13 +90492,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 43 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.021 0.011 184.5 +85: Time: 0.029 0.015 198.5 85: (ns/day) (hour/ns) -85: Performance: 128.717 0.186 +85: Performance: 101.167 0.237 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 85: @@ -90488,13 +90547,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.016 0.008 196.9 +85: Time: 0.024 0.012 198.5 85: (ns/day) (hour/ns) -85: Performance: 183.679 0.131 +85: Performance: 123.674 0.194 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 85: @@ -90547,12 +90606,12 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.028 0.014 198.1 +85: Time: 0.065 0.033 193.2 85: (ns/day) (hour/ns) -85: Performance: 104.659 0.229 +85: Performance: 43.892 0.547 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (249 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (160 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -90604,13 +90663,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 44 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.045 0.022 199.1 +85: Time: 0.031 0.017 187.6 85: (ns/day) (hour/ns) -85: Performance: 65.404 0.367 +85: Performance: 88.974 0.270 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -90661,13 +90720,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 35 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.037 0.019 191.0 +85: Time: 0.050 0.025 199.5 85: (ns/day) (hour/ns) -85: Performance: 75.469 0.318 +85: Performance: 58.477 0.410 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -90728,13 +90787,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 44 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.028 0.014 198.7 +85: Time: 0.018 0.009 198.4 85: (ns/day) (hour/ns) -85: Performance: 105.229 0.228 +85: Performance: 161.840 0.148 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -90796,13 +90855,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 51 % of the run time was spent communicating energies, +85: NOTE: 50 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.039 0.020 192.4 +85: Time: 0.416 0.208 199.9 85: (ns/day) (hour/ns) -85: Performance: 72.013 0.333 +85: Performance: 7.063 3.398 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 85: @@ -90864,13 +90923,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 50 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.030 0.015 198.6 +85: Time: 0.184 0.092 199.8 85: (ns/day) (hour/ns) -85: Performance: 96.347 0.249 +85: Performance: 15.936 1.506 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 85: @@ -90932,16 +90991,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 50 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.025 0.013 198.5 +85: Time: 0.106 0.053 199.7 85: (ns/day) (hour/ns) -85: Performance: 117.116 0.205 +85: Performance: 27.646 0.868 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (360 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (500 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -91001,13 +91060,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.030 0.016 187.8 +85: Time: 0.029 0.015 198.9 85: (ns/day) (hour/ns) -85: Performance: 92.828 0.259 +85: Performance: 100.351 0.239 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -91066,13 +91125,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.020 0.010 198.3 +85: Time: 0.025 0.013 198.3 85: (ns/day) (hour/ns) -85: Performance: 142.747 0.168 +85: Performance: 116.407 0.206 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -91137,9 +91196,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.027 0.014 198.6 +85: Time: 0.035 0.018 198.8 85: (ns/day) (hour/ns) -85: Performance: 108.311 0.222 +85: Performance: 82.307 0.292 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -91201,13 +91260,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.017 0.008 198.1 +85: Time: 0.025 0.013 198.8 85: (ns/day) (hour/ns) -85: Performance: 172.871 0.139 +85: Performance: 114.715 0.209 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 85: @@ -91269,13 +91328,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.024 0.012 198.1 +85: Time: 0.032 0.016 198.7 85: (ns/day) (hour/ns) -85: Performance: 123.407 0.194 +85: Performance: 91.855 0.261 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 85: @@ -91337,16 +91396,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 40 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.020 0.010 197.7 +85: Time: 0.035 0.018 199.2 85: (ns/day) (hour/ns) -85: Performance: 145.594 0.165 +85: Performance: 83.189 0.289 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (209 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (162 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -91398,13 +91457,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 28 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.029 0.015 198.6 +85: Time: 0.036 0.018 199.1 85: (ns/day) (hour/ns) -85: Performance: 99.304 0.242 +85: Performance: 81.237 0.295 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -91455,13 +91514,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 43 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.017 0.009 197.0 +85: Time: 0.019 0.010 198.3 85: (ns/day) (hour/ns) -85: Performance: 171.880 0.140 +85: Performance: 150.569 0.159 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -91514,13 +91573,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 72 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.034 0.018 189.1 +85: Time: 0.020 0.010 198.6 85: (ns/day) (hour/ns) -85: Performance: 82.369 0.291 +85: Performance: 145.685 0.165 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -91578,9 +91637,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.022 0.011 198.2 +85: Time: 0.021 0.011 198.2 85: (ns/day) (hour/ns) -85: Performance: 132.487 0.181 +85: Performance: 139.416 0.172 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 85: @@ -91634,13 +91693,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 42 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.025 0.014 178.4 +85: Time: 0.022 0.011 198.9 85: (ns/day) (hour/ns) -85: Performance: 104.314 0.230 +85: Performance: 131.578 0.182 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 85: @@ -91694,16 +91753,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.023 0.012 198.1 +85: Time: 0.019 0.010 198.1 85: (ns/day) (hour/ns) -85: Performance: 125.114 0.192 +85: Performance: 151.152 0.159 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (220 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (124 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -91755,13 +91814,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 42 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.023 0.011 198.1 +85: Time: 0.024 0.012 198.8 85: (ns/day) (hour/ns) -85: Performance: 129.066 0.186 +85: Performance: 122.075 0.197 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -91812,13 +91871,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.017 0.009 196.7 +85: Time: 0.019 0.009 197.5 85: (ns/day) (hour/ns) -85: Performance: 165.960 0.145 +85: Performance: 155.750 0.154 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -91871,13 +91930,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.019 0.009 197.9 +85: Time: 0.019 0.010 197.8 85: (ns/day) (hour/ns) -85: Performance: 156.942 0.153 +85: Performance: 151.169 0.159 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -91931,13 +91990,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.024 0.012 191.4 +85: Time: 0.023 0.012 198.7 85: (ns/day) (hour/ns) -85: Performance: 119.216 0.201 +85: Performance: 124.533 0.193 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 85: @@ -91991,13 +92050,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.028 0.014 198.5 +85: Time: 0.029 0.015 199.1 85: (ns/day) (hour/ns) -85: Performance: 102.513 0.234 +85: Performance: 100.064 0.240 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 85: @@ -92051,16 +92110,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.024 0.013 182.3 +85: Time: 0.028 0.014 198.5 85: (ns/day) (hour/ns) -85: Performance: 113.639 0.211 +85: Performance: 104.801 0.229 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (155 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (132 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -92107,13 +92166,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.025 0.012 198.5 +85: Time: 0.026 0.013 196.9 85: (ns/day) (hour/ns) -85: Performance: 118.418 0.203 +85: Performance: 112.304 0.214 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -92163,9 +92222,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.018 0.009 198.0 +85: Time: 0.019 0.009 198.5 85: (ns/day) (hour/ns) -85: Performance: 157.294 0.153 +85: Performance: 155.781 0.154 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -92221,13 +92280,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.038 0.019 199.1 +85: Time: 0.031 0.015 199.2 85: (ns/day) (hour/ns) -85: Performance: 77.825 0.308 +85: Performance: 95.495 0.251 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -92284,13 +92343,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 42 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.035 0.017 198.7 +85: Time: 0.022 0.011 199.1 85: (ns/day) (hour/ns) -85: Performance: 84.241 0.285 +85: Performance: 132.892 0.181 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 85: @@ -92351,9 +92410,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.040 0.020 199.2 +85: Time: 0.020 0.010 198.2 85: (ns/day) (hour/ns) -85: Performance: 72.947 0.329 +85: Performance: 147.462 0.163 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 85: @@ -92414,12 +92473,12 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.019 0.010 198.0 +85: Time: 0.019 0.010 198.9 85: (ns/day) (hour/ns) -85: Performance: 152.535 0.157 +85: Performance: 150.083 0.160 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (204 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (114 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -92474,13 +92533,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 32 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.022 0.011 198.5 +85: Time: 0.028 0.014 198.8 85: (ns/day) (hour/ns) -85: Performance: 130.533 0.184 +85: Performance: 103.075 0.233 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -92534,13 +92593,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 42 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 196.2 +85: Time: 0.017 0.008 198.2 85: (ns/day) (hour/ns) -85: Performance: 236.509 0.101 +85: Performance: 173.201 0.139 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -92596,13 +92655,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 44 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 196.5 +85: Time: 0.021 0.010 198.5 85: (ns/day) (hour/ns) -85: Performance: 242.105 0.099 +85: Performance: 142.201 0.169 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -92659,13 +92718,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 50 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.017 0.009 198.1 +85: Time: 0.392 0.196 199.9 85: (ns/day) (hour/ns) -85: Performance: 167.578 0.143 +85: Performance: 7.500 3.200 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 85: @@ -92722,13 +92781,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.021 0.010 198.4 +85: Time: 0.027 0.014 199.2 85: (ns/day) (hour/ns) -85: Performance: 140.337 0.171 +85: Performance: 106.700 0.225 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 85: @@ -92785,16 +92844,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.024 0.012 197.9 +85: Time: 0.046 0.023 199.2 85: (ns/day) (hour/ns) -85: Performance: 121.501 0.198 +85: Performance: 63.499 0.378 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (117 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (413 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -92841,13 +92900,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 43 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.007 197.4 +85: Time: 0.033 0.016 198.9 85: (ns/day) (hour/ns) -85: Performance: 197.373 0.122 +85: Performance: 89.767 0.267 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -92893,13 +92952,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 44 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.023 0.011 198.0 +85: Time: 0.022 0.011 198.5 85: (ns/day) (hour/ns) -85: Performance: 129.015 0.186 +85: Performance: 131.947 0.182 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -92947,13 +93006,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 50 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.008 197.1 +85: Time: 0.130 0.065 199.7 85: (ns/day) (hour/ns) -85: Performance: 190.259 0.126 +85: Performance: 22.552 1.064 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -93002,13 +93061,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.020 0.010 197.5 +85: Time: 0.049 0.025 199.5 85: (ns/day) (hour/ns) -85: Performance: 147.963 0.162 +85: Performance: 59.734 0.402 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 85: @@ -93057,13 +93116,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 197.3 +85: Time: 0.047 0.024 199.5 85: (ns/day) (hour/ns) -85: Performance: 222.007 0.108 +85: Performance: 62.367 0.385 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 85: @@ -93112,16 +93171,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.016 0.008 197.7 +85: Time: 0.023 0.012 198.6 85: (ns/day) (hour/ns) -85: Performance: 178.547 0.134 +85: Performance: 125.771 0.191 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (101 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (208 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -93168,13 +93227,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 198.2 +85: Time: 0.060 0.030 199.5 85: (ns/day) (hour/ns) -85: Performance: 222.722 0.108 +85: Performance: 48.801 0.492 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -93220,13 +93279,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 197.9 +85: Time: 0.022 0.011 198.5 85: (ns/day) (hour/ns) -85: Performance: 284.639 0.084 +85: Performance: 130.167 0.184 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -93274,13 +93333,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.005 196.4 +85: Time: 0.024 0.012 199.0 85: (ns/day) (hour/ns) -85: Performance: 318.599 0.075 +85: Performance: 124.362 0.193 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -93329,13 +93388,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 50 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.004 196.5 +85: Time: 0.088 0.044 199.6 85: (ns/day) (hour/ns) -85: Performance: 330.141 0.073 +85: Performance: 33.146 0.724 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 85: @@ -93384,13 +93443,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.005 197.0 +85: Time: 0.051 0.026 199.4 85: (ns/day) (hour/ns) -85: Performance: 272.045 0.088 +85: Performance: 57.017 0.421 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 85: @@ -93439,16 +93498,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 197.2 +85: Time: 0.052 0.026 199.4 85: (ns/day) (hour/ns) -85: Performance: 286.386 0.084 +85: Performance: 56.650 0.424 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (70 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (282 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -93501,16 +93560,17 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.1%. -85: The balanceable part of the MD step is 43%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.3%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 3.9%. +85: The balanceable part of the MD step is 57%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.2%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 194.6 +85: Time: 0.075 0.038 199.3 85: (ns/day) (hour/ns) -85: Performance: 236.201 0.102 +85: Performance: 38.871 0.617 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -93562,17 +93622,16 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 5.9%. -85: The balanceable part of the MD step is 53%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 3.1%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 3.0%. +85: The balanceable part of the MD step is 56%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.7%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.008 0.004 195.8 +85: Time: 0.053 0.027 198.9 85: (ns/day) (hour/ns) -85: Performance: 349.092 0.069 +85: Performance: 54.849 0.438 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -93635,16 +93694,16 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 4.1%. -85: The balanceable part of the MD step is 50%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.1%. +85: Average load imbalance: 7.0%. +85: The balanceable part of the MD step is 48%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 3.4%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.008 0.004 195.5 +85: Time: 0.054 0.027 199.2 85: (ns/day) (hour/ns) -85: Performance: 339.361 0.071 +85: Performance: 54.296 0.442 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -93708,15 +93767,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.3%. -85: The balanceable part of the MD step is 47%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.6%. +85: Average load imbalance: 3.4%. +85: The balanceable part of the MD step is 43%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.5%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 196.4 +85: Time: 0.245 0.123 199.7 85: (ns/day) (hour/ns) -85: Performance: 223.137 0.108 +85: Performance: 11.972 2.005 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 85: @@ -93780,15 +93839,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.7%. -85: The balanceable part of the MD step is 44%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.2%. +85: Average load imbalance: 3.4%. +85: The balanceable part of the MD step is 45%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.5%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 196.1 +85: Time: 0.032 0.016 198.4 85: (ns/day) (hour/ns) -85: Performance: 246.242 0.097 +85: Performance: 91.622 0.262 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 85: @@ -93852,18 +93911,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.8%. -85: The balanceable part of the MD step is 44%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.2%. +85: Average load imbalance: 3.1%. +85: The balanceable part of the MD step is 46%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.4%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.008 197.4 +85: Time: 0.030 0.015 198.2 85: (ns/day) (hour/ns) -85: Performance: 194.408 0.123 +85: Performance: 96.021 0.250 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (71 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (304 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -93925,15 +93984,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 0.9%. +85: Average load imbalance: 1.8%. 85: The balanceable part of the MD step is 58%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.5%. +85: Part of the total run time spent waiting due to load imbalance: 1.0%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 196.4 +85: Time: 0.029 0.015 198.5 85: (ns/day) (hour/ns) -85: Performance: 237.416 0.101 +85: Performance: 101.267 0.237 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -93994,15 +94053,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.7%. -85: The balanceable part of the MD step is 57%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.0%. +85: Average load imbalance: 1.3%. +85: The balanceable part of the MD step is 56%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.7%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.008 197.1 +85: Time: 0.026 0.014 190.4 85: (ns/day) (hour/ns) -85: Performance: 194.383 0.123 +85: Performance: 105.726 0.227 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -94065,15 +94124,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 0.9%. -85: The balanceable part of the MD step is 36%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.3%. +85: Average load imbalance: 1.8%. +85: The balanceable part of the MD step is 55%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.0%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 196.2 +85: Time: 0.023 0.012 197.3 85: (ns/day) (hour/ns) -85: Performance: 237.361 0.101 +85: Performance: 125.324 0.192 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -94136,16 +94195,17 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.8%. -85: The balanceable part of the MD step is 49%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.9%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 4.7%. +85: The balanceable part of the MD step is 50%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.3%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 197.2 +85: Time: 0.025 0.013 197.7 85: (ns/day) (hour/ns) -85: Performance: 201.623 0.119 +85: Performance: 115.353 0.208 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 85: @@ -94209,15 +94269,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.2%. +85: Average load imbalance: 1.9%. 85: The balanceable part of the MD step is 50%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.1%. +85: Part of the total run time spent waiting due to load imbalance: 1.0%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 197.0 +85: Time: 0.031 0.016 194.5 85: (ns/day) (hour/ns) -85: Performance: 218.163 0.110 +85: Performance: 91.027 0.264 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 85: @@ -94280,19 +94340,20 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.7%. -85: The balanceable part of the MD step is 48%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.8%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 4.0%. +85: The balanceable part of the MD step is 52%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.1%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 197.2 +85: Time: 0.060 0.030 199.2 85: (ns/day) (hour/ns) -85: Performance: 224.942 0.107 +85: Performance: 48.935 0.490 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (81 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (154 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -94346,15 +94407,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.8%. -85: The balanceable part of the MD step is 61%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.1%. +85: Average load imbalance: 2.0%. +85: The balanceable part of the MD step is 58%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.2%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 196.5 +85: Time: 0.029 0.014 198.5 85: (ns/day) (hour/ns) -85: Performance: 239.149 0.100 +85: Performance: 101.825 0.236 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -94408,14 +94469,14 @@ 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 1.6%. -85: The balanceable part of the MD step is 57%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.9%. +85: The balanceable part of the MD step is 53%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.8%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 197.3 +85: Time: 0.021 0.011 197.4 85: (ns/day) (hour/ns) -85: Performance: 222.388 0.108 +85: Performance: 139.585 0.172 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -94470,15 +94531,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.3%. -85: The balanceable part of the MD step is 54%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.3%. +85: Average load imbalance: 1.1%. +85: The balanceable part of the MD step is 51%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.6%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.005 196.7 +85: Time: 0.031 0.016 193.9 85: (ns/day) (hour/ns) -85: Performance: 274.426 0.087 +85: Performance: 90.616 0.265 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -94534,15 +94595,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 0.6%. -85: The balanceable part of the MD step is 53%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.3%. +85: Average load imbalance: 0.3%. +85: The balanceable part of the MD step is 50%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.2%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 197.4 +85: Time: 0.025 0.013 197.1 85: (ns/day) (hour/ns) -85: Performance: 219.090 0.110 +85: Performance: 114.781 0.209 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 85: @@ -94597,17 +94658,16 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 6.7%. +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 1.1%. 85: The balanceable part of the MD step is 53%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 3.6%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: Part of the total run time spent waiting due to load imbalance: 0.6%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 197.2 +85: Time: 0.029 0.015 197.2 85: (ns/day) (hour/ns) -85: Performance: 225.824 0.106 +85: Performance: 99.245 0.242 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 85: @@ -94663,18 +94723,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.7%. -85: The balanceable part of the MD step is 53%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.4%. +85: Average load imbalance: 3.0%. +85: The balanceable part of the MD step is 52%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.6%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 196.7 +85: Time: 0.032 0.016 198.2 85: (ns/day) (hour/ns) -85: Performance: 231.981 0.103 +85: Performance: 89.981 0.267 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (73 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (140 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -94722,9 +94782,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 197.3 +85: Time: 0.031 0.016 197.6 85: (ns/day) (hour/ns) -85: Performance: 251.278 0.096 +85: Performance: 94.158 0.255 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -94771,9 +94831,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.008 0.004 195.1 +85: Time: 0.017 0.009 196.6 85: (ns/day) (hour/ns) -85: Performance: 352.871 0.068 +85: Performance: 170.510 0.141 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -94830,9 +94890,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.005 196.1 +85: Time: 0.013 0.006 196.9 85: (ns/day) (hour/ns) -85: Performance: 310.976 0.077 +85: Performance: 228.967 0.105 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -94890,9 +94950,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.006 196.7 +85: Time: 0.028 0.014 198.1 85: (ns/day) (hour/ns) -85: Performance: 226.801 0.106 +85: Performance: 102.730 0.234 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 85: @@ -94950,9 +95010,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 197.4 +85: Time: 0.052 0.026 198.9 85: (ns/day) (hour/ns) -85: Performance: 210.655 0.114 +85: Performance: 55.790 0.430 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 85: @@ -95010,12 +95070,12 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 197.5 +85: Time: 0.033 0.017 198.5 85: (ns/day) (hour/ns) -85: Performance: 201.402 0.119 +85: Performance: 87.238 0.275 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (72 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (141 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -95071,9 +95131,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.006 196.8 +85: Time: 0.034 0.017 197.7 85: (ns/day) (hour/ns) -85: Performance: 252.117 0.095 +85: Performance: 85.080 0.282 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -95128,9 +95188,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 196.4 +85: Time: 0.023 0.011 196.9 85: (ns/day) (hour/ns) -85: Performance: 246.173 0.097 +85: Performance: 128.195 0.187 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -95187,9 +95247,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 196.4 +85: Time: 0.020 0.011 191.8 85: (ns/day) (hour/ns) -85: Performance: 283.409 0.085 +85: Performance: 138.996 0.173 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -95247,9 +95307,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.016 0.008 197.8 +85: Time: 0.032 0.016 197.8 85: (ns/day) (hour/ns) -85: Performance: 177.250 0.135 +85: Performance: 90.584 0.265 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 85: @@ -95307,9 +95367,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.008 197.6 +85: Time: 0.032 0.016 198.3 85: (ns/day) (hour/ns) -85: Performance: 189.181 0.127 +85: Performance: 90.597 0.265 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 85: @@ -95367,12 +95427,12 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.006 197.2 +85: Time: 0.033 0.016 198.4 85: (ns/day) (hour/ns) -85: Performance: 227.921 0.105 +85: Performance: 89.556 0.268 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (75 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (149 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -95420,9 +95480,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.008 197.9 +85: Time: 0.025 0.013 198.1 85: (ns/day) (hour/ns) -85: Performance: 192.206 0.125 +85: Performance: 116.150 0.207 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -95469,9 +95529,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.017 0.008 197.5 +85: Time: 0.023 0.011 197.4 85: (ns/day) (hour/ns) -85: Performance: 175.029 0.137 +85: Performance: 128.624 0.187 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -95520,9 +95580,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 196.5 +85: Time: 0.022 0.011 197.4 85: (ns/day) (hour/ns) -85: Performance: 297.822 0.081 +85: Performance: 134.815 0.178 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -95572,9 +95632,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.008 190.6 +85: Time: 0.032 0.016 198.2 85: (ns/day) (hour/ns) -85: Performance: 195.413 0.123 +85: Performance: 90.090 0.266 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 85: @@ -95624,9 +95684,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 196.9 +85: Time: 0.026 0.013 197.6 85: (ns/day) (hour/ns) -85: Performance: 204.630 0.117 +85: Performance: 109.603 0.219 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 85: @@ -95676,12 +95736,12 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.008 197.3 +85: Time: 0.028 0.014 197.7 85: (ns/day) (hour/ns) -85: Performance: 192.513 0.125 +85: Performance: 102.874 0.233 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (79 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (124 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -95729,9 +95789,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 197.6 +85: Time: 0.028 0.014 198.1 85: (ns/day) (hour/ns) -85: Performance: 211.041 0.114 +85: Performance: 102.312 0.235 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -95778,9 +95838,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 189.3 +85: Time: 0.025 0.013 197.0 85: (ns/day) (hour/ns) -85: Performance: 238.598 0.101 +85: Performance: 115.570 0.208 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -95837,9 +95897,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.005 196.4 +85: Time: 0.021 0.010 197.7 85: (ns/day) (hour/ns) -85: Performance: 269.210 0.089 +85: Performance: 141.541 0.170 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -95897,9 +95957,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 196.8 +85: Time: 0.025 0.013 197.8 85: (ns/day) (hour/ns) -85: Performance: 217.931 0.110 +85: Performance: 116.237 0.206 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 85: @@ -95957,9 +96017,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 197.5 +85: Time: 0.028 0.014 198.1 85: (ns/day) (hour/ns) -85: Performance: 206.437 0.116 +85: Performance: 104.979 0.229 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 85: @@ -96017,12 +96077,12 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.018 0.009 197.9 +85: Time: 0.042 0.021 197.6 85: (ns/day) (hour/ns) -85: Performance: 161.780 0.148 +85: Performance: 68.418 0.351 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (74 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (133 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -96080,9 +96140,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.017 0.008 197.5 +85: Time: 0.028 0.014 197.6 85: (ns/day) (hour/ns) -85: Performance: 175.693 0.137 +85: Performance: 102.637 0.234 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -96139,9 +96199,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 196.8 +85: Time: 0.052 0.026 197.1 85: (ns/day) (hour/ns) -85: Performance: 246.804 0.097 +85: Performance: 55.548 0.432 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -96208,9 +96268,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 195.9 +85: Time: 0.024 0.012 196.9 85: (ns/day) (hour/ns) -85: Performance: 238.963 0.100 +85: Performance: 120.939 0.198 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -96278,9 +96338,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.008 190.4 +85: Time: 0.026 0.013 197.5 85: (ns/day) (hour/ns) -85: Performance: 190.083 0.126 +85: Performance: 109.759 0.219 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 85: @@ -96348,9 +96408,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.007 197.4 +85: Time: 0.035 0.018 198.4 85: (ns/day) (hour/ns) -85: Performance: 197.883 0.121 +85: Performance: 83.301 0.288 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 85: @@ -96418,12 +96478,12 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.006 197.1 +85: Time: 0.046 0.023 198.5 85: (ns/day) (hour/ns) -85: Performance: 228.179 0.105 +85: Performance: 63.089 0.380 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (76 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (169 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -96471,9 +96531,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 197.3 +85: Time: 0.027 0.014 198.4 85: (ns/day) (hour/ns) -85: Performance: 236.586 0.101 +85: Performance: 107.584 0.223 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -96520,9 +96580,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 196.4 +85: Time: 0.028 0.014 196.3 85: (ns/day) (hour/ns) -85: Performance: 300.436 0.080 +85: Performance: 103.087 0.233 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -96571,9 +96631,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 196.7 +85: Time: 0.023 0.012 198.1 85: (ns/day) (hour/ns) -85: Performance: 280.588 0.086 +85: Performance: 125.158 0.192 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -96623,9 +96683,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.006 195.6 +85: Time: 0.031 0.016 193.3 85: (ns/day) (hour/ns) -85: Performance: 261.153 0.092 +85: Performance: 92.085 0.261 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 85: @@ -96675,9 +96735,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 197.0 +85: Time: 0.031 0.016 197.8 85: (ns/day) (hour/ns) -85: Performance: 238.764 0.101 +85: Performance: 93.743 0.256 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 85: @@ -96727,18 +96787,18 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.019 0.010 198.1 +85: Time: 0.031 0.016 190.9 85: (ns/day) (hour/ns) -85: Performance: 151.086 0.159 +85: Performance: 90.602 0.265 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (69 ms) -85: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (3981 ms total) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (135 ms) +85: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (7484 ms total) 85: 85: [----------] Global test environment tear-down -85: [==========] 25 tests from 1 test suite ran. (4053 ms total) +85: [==========] 25 tests from 1 test suite ran. (7548 ms total) 85: [ PASSED ] 25 tests. -85/92 Test #85: MdrunCoordinationCouplingTests2Ranks ...... Passed 4.07 sec +85/92 Test #85: MdrunCoordinationCouplingTests2Ranks ...... Passed 7.56 sec test 86 Start 86: MdrunCoordinationConstraintsTests1Rank @@ -96805,9 +96865,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.0 +86: Time: 0.009 0.009 99.4 86: (ns/day) (hour/ns) -86: Performance: 275.125 0.087 +86: Performance: 170.933 0.140 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -96864,9 +96924,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.1 +86: Time: 0.008 0.008 99.4 86: (ns/day) (hour/ns) -86: Performance: 239.024 0.100 +86: Performance: 179.457 0.134 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -96933,9 +96993,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.004 0.004 98.7 +86: Time: 0.563 0.563 100.0 86: (ns/day) (hour/ns) -86: Performance: 393.321 0.061 +86: Performance: 2.608 9.202 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -97003,9 +97063,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.2 +86: Time: 0.009 0.009 99.5 86: (ns/day) (hour/ns) -86: Performance: 274.818 0.087 +86: Performance: 161.200 0.149 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: @@ -97073,9 +97133,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.4 +86: Time: 0.008 0.008 99.3 86: (ns/day) (hour/ns) -86: Performance: 230.933 0.104 +86: Performance: 192.446 0.125 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: @@ -97143,12 +97203,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.3 +86: Time: 0.012 0.012 99.5 86: (ns/day) (hour/ns) -86: Performance: 287.381 0.084 +86: Performance: 119.421 0.201 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1285 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (2115 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -97206,9 +97266,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.031 0.031 99.8 +86: Time: 0.010 0.010 99.4 86: (ns/day) (hour/ns) -86: Performance: 47.674 0.503 +86: Performance: 149.896 0.160 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -97265,9 +97325,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.004 0.004 99.1 +86: Time: 0.007 0.007 98.9 86: (ns/day) (hour/ns) -86: Performance: 344.880 0.070 +86: Performance: 220.202 0.109 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -97326,9 +97386,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.004 0.004 99.0 +86: Time: 0.006 0.006 98.8 86: (ns/day) (hour/ns) -86: Performance: 400.194 0.060 +86: Performance: 238.109 0.101 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -97388,9 +97448,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.1 +86: Time: 0.739 0.739 100.0 86: (ns/day) (hour/ns) -86: Performance: 259.306 0.093 +86: Performance: 1.986 12.082 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: @@ -97450,9 +97510,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.3 +86: Time: 0.010 0.010 99.0 86: (ns/day) (hour/ns) -86: Performance: 187.571 0.128 +86: Performance: 152.819 0.157 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: @@ -97512,12 +97572,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.2 +86: Time: 0.008 0.008 99.0 86: (ns/day) (hour/ns) -86: Performance: 299.000 0.080 +86: Performance: 192.218 0.125 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1664 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (2394 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -97575,9 +97635,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.4 +86: Time: 0.008 0.008 99.3 86: (ns/day) (hour/ns) -86: Performance: 240.348 0.100 +86: Performance: 177.034 0.136 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -97634,9 +97694,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 98.9 +86: Time: 0.006 0.006 99.1 86: (ns/day) (hour/ns) -86: Performance: 316.187 0.076 +86: Performance: 250.197 0.096 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -97695,9 +97755,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.3 +86: Time: 0.007 0.007 99.0 86: (ns/day) (hour/ns) -86: Performance: 247.513 0.097 +86: Performance: 201.544 0.119 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -97757,9 +97817,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.0 +86: Time: 0.008 0.008 99.2 86: (ns/day) (hour/ns) -86: Performance: 216.237 0.111 +86: Performance: 180.461 0.133 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: @@ -97819,9 +97879,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.0 +86: Time: 0.010 0.010 99.4 86: (ns/day) (hour/ns) -86: Performance: 260.523 0.092 +86: Performance: 144.506 0.166 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: @@ -97881,12 +97941,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.4 +86: Time: 0.008 0.008 99.1 86: (ns/day) (hour/ns) -86: Performance: 212.390 0.113 +86: Performance: 173.474 0.138 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1241 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1299 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -97940,9 +98000,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 98.9 +86: Time: 0.011 0.011 99.2 86: (ns/day) (hour/ns) -86: Performance: 240.057 0.100 +86: Performance: 138.332 0.173 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -97995,9 +98055,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.014 0.014 99.4 +86: Time: 0.010 0.010 99.1 86: (ns/day) (hour/ns) -86: Performance: 107.253 0.224 +86: Performance: 148.785 0.161 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -98060,9 +98120,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.010 98.9 +86: Time: 0.006 0.007 99.2 86: (ns/day) (hour/ns) -86: Performance: 150.773 0.159 +86: Performance: 225.704 0.106 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -98126,9 +98186,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 98.7 +86: Time: 0.021 0.022 99.7 86: (ns/day) (hour/ns) -86: Performance: 252.680 0.095 +86: Performance: 68.164 0.352 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: @@ -98192,9 +98252,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 98.7 +86: Time: 0.023 0.023 99.6 86: (ns/day) (hour/ns) -86: Performance: 295.472 0.081 +86: Performance: 64.318 0.373 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: @@ -98258,12 +98318,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 98.9 +86: Time: 0.034 0.034 99.8 86: (ns/day) (hour/ns) -86: Performance: 290.690 0.083 +86: Performance: 43.034 0.558 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1444 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1828 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -98317,9 +98377,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.007 98.9 +86: Time: 0.020 0.020 99.6 86: (ns/day) (hour/ns) -86: Performance: 225.903 0.106 +86: Performance: 74.620 0.322 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -98372,9 +98432,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 98.0 +86: Time: 0.034 0.034 99.8 86: (ns/day) (hour/ns) -86: Performance: 297.484 0.081 +86: Performance: 42.609 0.563 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -98429,9 +98489,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 98.7 +86: Time: 0.026 0.026 99.7 86: (ns/day) (hour/ns) -86: Performance: 278.760 0.086 +86: Performance: 56.622 0.424 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -98487,9 +98547,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.034 0.034 99.7 +86: Time: 0.023 0.023 99.5 86: (ns/day) (hour/ns) -86: Performance: 42.736 0.562 +86: Performance: 64.545 0.372 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: @@ -98545,9 +98605,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.007 98.6 +86: Time: 0.045 0.045 99.8 86: (ns/day) (hour/ns) -86: Performance: 223.729 0.107 +86: Performance: 32.625 0.736 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: @@ -98603,12 +98663,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.042 0.042 99.9 +86: Time: 0.021 0.022 99.3 86: (ns/day) (hour/ns) -86: Performance: 35.163 0.683 +86: Performance: 68.095 0.352 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1527 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (3272 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -98662,9 +98722,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.2 +86: Time: 0.675 0.675 100.0 86: (ns/day) (hour/ns) -86: Performance: 177.641 0.135 +86: Performance: 2.174 11.037 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -98717,9 +98777,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.007 98.6 +86: Time: 0.327 0.327 100.0 86: (ns/day) (hour/ns) -86: Performance: 224.659 0.107 +86: Performance: 4.492 5.343 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -98774,9 +98834,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.013 99.3 +86: Time: 0.056 0.056 99.8 86: (ns/day) (hour/ns) -86: Performance: 112.264 0.214 +86: Performance: 26.004 0.923 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -98832,9 +98892,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.0 +86: Time: 0.029 0.029 99.7 86: (ns/day) (hour/ns) -86: Performance: 164.462 0.146 +86: Performance: 50.729 0.473 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: @@ -98890,9 +98950,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 98.9 +86: Time: 0.031 0.031 99.7 86: (ns/day) (hour/ns) -86: Performance: 222.984 0.108 +86: Performance: 47.830 0.502 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: @@ -98948,12 +99008,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 98.9 +86: Time: 0.021 0.021 98.9 86: (ns/day) (hour/ns) -86: Performance: 261.408 0.092 +86: Performance: 70.259 0.342 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1314 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (4892 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -99007,9 +99067,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.080 0.080 99.9 +86: Time: 0.033 0.034 99.8 86: (ns/day) (hour/ns) -86: Performance: 18.280 1.313 +86: Performance: 43.806 0.548 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -99062,9 +99122,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.2 +86: Time: 0.025 0.025 99.7 86: (ns/day) (hour/ns) -86: Performance: 245.501 0.098 +86: Performance: 58.570 0.410 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -99127,9 +99187,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 98.9 +86: Time: 0.025 0.025 99.6 86: (ns/day) (hour/ns) -86: Performance: 257.744 0.093 +86: Performance: 58.659 0.409 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -99193,9 +99253,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.2 +86: Time: 0.080 0.080 99.9 86: (ns/day) (hour/ns) -86: Performance: 242.448 0.099 +86: Performance: 18.328 1.309 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: @@ -99259,9 +99319,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.0 +86: Time: 2.400 2.400 100.0 86: (ns/day) (hour/ns) -86: Performance: 299.480 0.080 +86: Performance: 0.612 39.222 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: @@ -99325,12 +99385,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 98.8 +86: Time: 0.021 0.021 99.4 86: (ns/day) (hour/ns) -86: Performance: 299.247 0.080 +86: Performance: 70.731 0.339 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1324 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (6158 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -99384,9 +99444,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.0 +86: Time: 0.142 0.143 99.9 86: (ns/day) (hour/ns) -86: Performance: 280.129 0.086 +86: Performance: 10.304 2.329 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -99439,9 +99499,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 98.8 +86: Time: 0.015 0.015 99.5 86: (ns/day) (hour/ns) -86: Performance: 249.933 0.096 +86: Performance: 95.384 0.252 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -99496,9 +99556,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.4 +86: Time: 0.023 0.023 99.7 86: (ns/day) (hour/ns) -86: Performance: 126.540 0.190 +86: Performance: 64.580 0.372 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -99554,9 +99614,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.3 +86: Time: 0.009 0.009 99.4 86: (ns/day) (hour/ns) -86: Performance: 297.815 0.081 +86: Performance: 161.725 0.148 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: @@ -99612,9 +99672,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 98.7 +86: Time: 0.012 0.012 99.4 86: (ns/day) (hour/ns) -86: Performance: 278.181 0.086 +86: Performance: 118.566 0.202 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: @@ -99670,12 +99730,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 98.9 +86: Time: 0.014 0.015 99.5 86: (ns/day) (hour/ns) -86: Performance: 276.272 0.087 +86: Performance: 101.086 0.237 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1251 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1831 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -99729,9 +99789,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 98.9 +86: Time: 0.021 0.021 99.6 86: (ns/day) (hour/ns) -86: Performance: 229.607 0.105 +86: Performance: 69.788 0.344 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -99784,9 +99844,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.3 +86: Time: 0.009 0.009 99.1 86: (ns/day) (hour/ns) -86: Performance: 300.987 0.080 +86: Performance: 171.166 0.140 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -99841,9 +99901,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.014 0.015 99.6 +86: Time: 0.013 0.013 99.4 86: (ns/day) (hour/ns) -86: Performance: 101.164 0.237 +86: Performance: 113.138 0.212 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -99899,9 +99959,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.017 0.017 99.5 +86: Time: 0.012 0.012 99.4 86: (ns/day) (hour/ns) -86: Performance: 87.805 0.273 +86: Performance: 122.428 0.196 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: @@ -99957,9 +100017,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.151 0.151 99.9 +86: Time: 0.578 0.578 100.0 86: (ns/day) (hour/ns) -86: Performance: 9.720 2.469 +86: Performance: 2.540 9.449 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: @@ -100015,12 +100075,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.4 +86: Time: 0.015 0.015 99.4 86: (ns/day) (hour/ns) -86: Performance: 128.340 0.187 +86: Performance: 97.295 0.247 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1582 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (2370 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -100078,9 +100138,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.5 +86: Time: 0.045 0.045 99.8 86: (ns/day) (hour/ns) -86: Performance: 198.889 0.121 +86: Performance: 32.785 0.732 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -100137,9 +100197,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.3 +86: Time: 0.031 0.031 99.8 86: (ns/day) (hour/ns) -86: Performance: 244.866 0.098 +86: Performance: 47.766 0.502 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -100206,9 +100266,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.3 +86: Time: 0.024 0.024 99.8 86: (ns/day) (hour/ns) -86: Performance: 254.854 0.094 +86: Performance: 61.504 0.390 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -100276,9 +100336,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.010 99.5 +86: Time: 0.025 0.026 99.8 86: (ns/day) (hour/ns) -86: Performance: 151.095 0.159 +86: Performance: 57.592 0.417 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: @@ -100346,9 +100406,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.5 +86: Time: 0.032 0.032 99.8 86: (ns/day) (hour/ns) -86: Performance: 219.809 0.109 +86: Performance: 45.915 0.523 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: @@ -100416,12 +100476,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.5 +86: Time: 0.024 0.024 99.8 86: (ns/day) (hour/ns) -86: Performance: 269.941 0.089 +86: Performance: 60.286 0.398 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1256 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (2617 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -100479,9 +100539,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.538 0.538 100.0 +86: Time: 0.042 0.042 99.9 86: (ns/day) (hour/ns) -86: Performance: 2.731 8.787 +86: Performance: 34.726 0.691 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -100538,9 +100598,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.962 0.962 100.0 +86: Time: 0.030 0.032 92.5 86: (ns/day) (hour/ns) -86: Performance: 1.526 15.726 +86: Performance: 45.975 0.522 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -100599,9 +100659,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.493 0.493 100.0 +86: Time: 0.026 0.026 99.8 86: (ns/day) (hour/ns) -86: Performance: 2.981 8.050 +86: Performance: 56.444 0.425 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -100661,9 +100721,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 1.699 1.699 100.0 +86: Time: 0.084 0.084 99.9 86: (ns/day) (hour/ns) -86: Performance: 0.865 27.757 +86: Performance: 17.512 1.371 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: @@ -100723,9 +100783,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.912 0.912 100.0 +86: Time: 0.024 0.024 99.8 86: (ns/day) (hour/ns) -86: Performance: 1.610 14.903 +86: Performance: 61.194 0.392 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: @@ -100785,12 +100845,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.6 +86: Time: 0.026 0.026 99.7 86: (ns/day) (hour/ns) -86: Performance: 214.640 0.112 +86: Performance: 55.432 0.433 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (6889 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (4667 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -100844,9 +100904,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.5 +86: Time: 0.026 0.026 99.7 86: (ns/day) (hour/ns) -86: Performance: 246.296 0.097 +86: Performance: 56.195 0.427 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -100899,9 +100959,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.5 +86: Time: 0.015 0.015 99.5 86: (ns/day) (hour/ns) -86: Performance: 239.572 0.100 +86: Performance: 99.538 0.241 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -100964,9 +101024,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.2 +86: Time: 0.022 0.022 99.7 86: (ns/day) (hour/ns) -86: Performance: 236.855 0.101 +86: Performance: 65.673 0.365 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -101030,9 +101090,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.3 +86: Time: 0.015 0.015 99.5 86: (ns/day) (hour/ns) -86: Performance: 196.366 0.122 +86: Performance: 97.614 0.246 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: @@ -101096,9 +101156,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.5 +86: Time: 0.021 0.021 99.6 86: (ns/day) (hour/ns) -86: Performance: 161.861 0.148 +86: Performance: 70.039 0.343 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: @@ -101162,12 +101222,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.1 +86: Time: 0.024 0.025 99.7 86: (ns/day) (hour/ns) -86: Performance: 209.665 0.114 +86: Performance: 59.913 0.401 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1356 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (2128 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -101221,9 +101281,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.5 +86: Time: 0.038 0.038 99.9 86: (ns/day) (hour/ns) -86: Performance: 261.508 0.092 +86: Performance: 38.764 0.619 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -101276,9 +101336,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.4 +86: Time: 0.011 0.011 99.3 86: (ns/day) (hour/ns) -86: Performance: 306.390 0.078 +86: Performance: 132.571 0.181 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -101333,9 +101393,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.050 0.050 99.9 +86: Time: 0.016 0.016 99.1 86: (ns/day) (hour/ns) -86: Performance: 29.597 0.811 +86: Performance: 89.639 0.268 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -101391,9 +101451,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.5 +86: Time: 0.614 0.614 100.0 86: (ns/day) (hour/ns) -86: Performance: 241.592 0.099 +86: Performance: 2.394 10.027 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: @@ -101449,9 +101509,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.7 +86: Time: 0.011 0.011 99.3 86: (ns/day) (hour/ns) -86: Performance: 163.667 0.147 +86: Performance: 132.418 0.181 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: @@ -101507,18 +101567,18 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.5 +86: Time: 0.019 0.019 99.6 86: (ns/day) (hour/ns) -86: Performance: 255.139 0.094 +86: Performance: 75.952 0.316 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1431 ms) -86: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (23570 ms total) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (2400 ms) +86: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (37978 ms total) 86: 86: [----------] Global test environment tear-down -86: [==========] 13 tests from 1 test suite ran. (23618 ms total) +86: [==========] 13 tests from 1 test suite ran. (38027 ms total) 86: [ PASSED ] 13 tests. -86/92 Test #86: MdrunCoordinationConstraintsTests1Rank .... Passed 23.63 sec +86/92 Test #86: MdrunCoordinationConstraintsTests1Rank .... Passed 38.04 sec test 87 Start 87: MdrunCoordinationConstraintsTests2Ranks @@ -101590,18 +101650,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.1%. -87: The balanceable part of the MD step is 48%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.5%. +87: Average load imbalance: 1.4%. +87: The balanceable part of the MD step is 52%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.7%. 87: 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 197.8 +87: Time: 0.031 0.016 198.8 87: (ns/day) (hour/ns) -87: Performance: 204.988 0.117 +87: Performance: 93.563 0.257 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -101662,19 +101722,19 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.6%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 4.8%. 87: The balanceable part of the MD step is 46%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.7%. +87: Part of the total run time spent waiting due to load imbalance: 2.2%. 87: 87: -87: NOTE: 43 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.005 198.2 +87: Time: 0.021 0.010 198.4 87: (ns/day) (hour/ns) -87: Performance: 273.816 0.088 +87: Performance: 141.568 0.170 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -101746,18 +101806,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.3%. -87: The balanceable part of the MD step is 36%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.5%. +87: Average load imbalance: 2.7%. +87: The balanceable part of the MD step is 37%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.010 0.005 197.8 +87: Time: 0.021 0.011 198.1 87: (ns/day) (hour/ns) -87: Performance: 281.164 0.085 +87: Performance: 135.457 0.177 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -101830,18 +101890,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.1%. -87: The balanceable part of the MD step is 32%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.4%. +87: Average load imbalance: 2.8%. +87: The balanceable part of the MD step is 37%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: -87: NOTE: 50 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.257 0.129 199.8 +87: Time: 0.019 0.010 198.6 87: (ns/day) (hour/ns) -87: Performance: 11.427 2.100 +87: Performance: 150.749 0.159 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: @@ -101914,18 +101974,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.9%. -87: The balanceable part of the MD step is 36%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.4%. +87: Average load imbalance: 1.9%. +87: The balanceable part of the MD step is 40%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.8%. 87: 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.010 0.005 197.8 +87: Time: 0.021 0.010 197.6 87: (ns/day) (hour/ns) -87: Performance: 278.924 0.086 +87: Performance: 140.464 0.171 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: @@ -101998,21 +102058,21 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.2%. -87: The balanceable part of the MD step is 37%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.8%. +87: Average load imbalance: 2.7%. +87: The balanceable part of the MD step is 36%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: -87: NOTE: 42 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.008 0.004 196.1 +87: Time: 0.018 0.009 198.6 87: (ns/day) (hour/ns) -87: Performance: 339.895 0.071 +87: Performance: 166.121 0.144 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1523 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (2647 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -102075,18 +102135,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.7%. +87: Average load imbalance: 0.9%. 87: The balanceable part of the MD step is 50%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.4%. +87: Part of the total run time spent waiting due to load imbalance: 0.4%. 87: 87: -87: NOTE: 43 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 197.2 +87: Time: 0.028 0.014 198.1 87: (ns/day) (hour/ns) -87: Performance: 246.754 0.097 +87: Performance: 104.053 0.231 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -102148,18 +102208,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.4%. -87: The balanceable part of the MD step is 44%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.2%. +87: Average load imbalance: 2.1%. +87: The balanceable part of the MD step is 46%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.006 197.0 +87: Time: 0.021 0.010 198.7 87: (ns/day) (hour/ns) -87: Performance: 254.612 0.094 +87: Performance: 140.340 0.171 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -102223,18 +102283,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.3%. -87: The balanceable part of the MD step is 41%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.0%. +87: Average load imbalance: 4.0%. +87: The balanceable part of the MD step is 35%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.4%. 87: 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.010 0.005 198.0 +87: Time: 0.052 0.026 199.4 87: (ns/day) (hour/ns) -87: Performance: 281.769 0.085 +87: Performance: 56.351 0.426 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -102299,18 +102359,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.8%. -87: The balanceable part of the MD step is 39%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.3%. +87: Average load imbalance: 3.1%. +87: The balanceable part of the MD step is 40%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.2%. 87: 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.013 0.006 196.6 +87: Time: 0.071 0.036 199.5 87: (ns/day) (hour/ns) -87: Performance: 230.751 0.104 +87: Performance: 41.302 0.581 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: @@ -102375,18 +102435,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.0%. -87: The balanceable part of the MD step is 37%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.1%. +87: Average load imbalance: 2.6%. +87: The balanceable part of the MD step is 40%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.005 196.0 +87: Time: 0.075 0.037 199.5 87: (ns/day) (hour/ns) -87: Performance: 267.829 0.090 +87: Performance: 39.291 0.611 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: @@ -102451,21 +102511,21 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.9%. -87: The balanceable part of the MD step is 37%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.3%. +87: Average load imbalance: 3.5%. +87: The balanceable part of the MD step is 41%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.4%. 87: 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.006 197.9 +87: Time: 0.095 0.048 199.7 87: (ns/day) (hour/ns) -87: Performance: 264.949 0.091 +87: Performance: 30.718 0.781 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1336 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1534 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -102527,19 +102587,19 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.0%. -87: The balanceable part of the MD step is 47%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.5%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 4.4%. +87: The balanceable part of the MD step is 51%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 2.3%. 87: 87: -87: NOTE: 41 % of the run time was spent communicating energies, +87: NOTE: 50 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.010 0.005 196.4 +87: Time: 1.199 0.600 200.0 87: (ns/day) (hour/ns) -87: Performance: 290.580 0.083 +87: Performance: 2.449 9.800 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -102600,19 +102660,19 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.7%. -87: The balanceable part of the MD step is 46%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.3%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 6.6%. +87: The balanceable part of the MD step is 45%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 3.0%. 87: 87: -87: NOTE: 43 % of the run time was spent communicating energies, +87: NOTE: 50 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.010 0.005 196.1 +87: Time: 0.143 0.072 199.8 87: (ns/day) (hour/ns) -87: Performance: 295.919 0.081 +87: Performance: 20.468 1.173 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -102675,19 +102735,19 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 4.9%. -87: The balanceable part of the MD step is 41%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 2.0%. +87: DLB was off during the run due to low measured imbalance. +87: Average load imbalance: 2.0%. +87: The balanceable part of the MD step is 44%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.9%. 87: 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.034 0.017 198.6 +87: Time: 0.012 0.006 196.8 87: (ns/day) (hour/ns) -87: Performance: 85.420 0.281 +87: Performance: 240.249 0.100 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -102752,18 +102812,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.2%. -87: The balanceable part of the MD step is 41%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.3%. +87: Average load imbalance: 1.8%. +87: The balanceable part of the MD step is 40%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.7%. 87: 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.010 0.005 197.6 +87: Time: 0.023 0.011 198.8 87: (ns/day) (hour/ns) -87: Performance: 290.505 0.083 +87: Performance: 127.879 0.188 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: @@ -102828,18 +102888,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.7%. -87: The balanceable part of the MD step is 36%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.3%. +87: Average load imbalance: 3.7%. +87: The balanceable part of the MD step is 41%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.5%. 87: 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.005 196.9 +87: Time: 0.020 0.010 197.7 87: (ns/day) (hour/ns) -87: Performance: 270.926 0.089 +87: Performance: 146.595 0.164 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: @@ -102904,21 +102964,21 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.5%. -87: The balanceable part of the MD step is 37%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.3%. +87: Average load imbalance: 2.5%. +87: The balanceable part of the MD step is 41%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: -87: NOTE: 43 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.010 0.005 196.5 +87: Time: 0.014 0.007 198.0 87: (ns/day) (hour/ns) -87: Performance: 296.482 0.081 +87: Performance: 215.011 0.112 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1356 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (2176 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -102975,9 +103035,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.009 0.004 196.2 +87: Time: 0.026 0.013 198.9 87: (ns/day) (hour/ns) -87: Performance: 332.054 0.072 +87: Performance: 113.797 0.211 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -103033,9 +103093,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.008 0.004 195.8 +87: Time: 0.023 0.011 198.5 87: (ns/day) (hour/ns) -87: Performance: 359.030 0.067 +87: Performance: 128.417 0.187 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -103101,9 +103161,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 197.1 +87: Time: 0.012 0.006 198.1 87: (ns/day) (hour/ns) -87: Performance: 212.460 0.113 +87: Performance: 242.902 0.099 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -103170,9 +103230,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.021 0.011 198.0 +87: Time: 0.015 0.008 197.1 87: (ns/day) (hour/ns) -87: Performance: 138.598 0.173 +87: Performance: 189.907 0.126 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: @@ -103239,9 +103299,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 197.6 +87: Time: 0.014 0.007 198.4 87: (ns/day) (hour/ns) -87: Performance: 181.455 0.132 +87: Performance: 212.123 0.113 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: @@ -103308,12 +103368,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 197.1 +87: Time: 0.016 0.008 197.9 87: (ns/day) (hour/ns) -87: Performance: 203.515 0.118 +87: Performance: 178.178 0.135 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1344 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1411 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -103370,9 +103430,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.008 198.0 +87: Time: 0.029 0.015 198.7 87: (ns/day) (hour/ns) -87: Performance: 188.047 0.128 +87: Performance: 100.649 0.238 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -103428,9 +103488,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.018 0.009 198.5 +87: Time: 0.024 0.012 198.4 87: (ns/day) (hour/ns) -87: Performance: 160.545 0.149 +87: Performance: 122.331 0.196 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -103488,9 +103548,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 198.1 +87: Time: 0.038 0.019 199.1 87: (ns/day) (hour/ns) -87: Performance: 238.949 0.100 +87: Performance: 77.781 0.309 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -103549,9 +103609,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 198.2 +87: Time: 0.023 0.011 198.6 87: (ns/day) (hour/ns) -87: Performance: 244.158 0.098 +87: Performance: 128.533 0.187 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: @@ -103610,9 +103670,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.031 0.015 198.9 +87: Time: 0.030 0.015 199.0 87: (ns/day) (hour/ns) -87: Performance: 94.972 0.253 +87: Performance: 97.993 0.245 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: @@ -103671,12 +103731,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.084 0.042 199.6 +87: Time: 0.031 0.016 199.0 87: (ns/day) (hour/ns) -87: Performance: 34.745 0.691 +87: Performance: 94.383 0.254 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1399 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1491 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -103733,9 +103793,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.009 0.004 197.4 +87: Time: 0.077 0.038 199.6 87: (ns/day) (hour/ns) -87: Performance: 335.581 0.072 +87: Performance: 38.178 0.629 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -103791,9 +103851,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.009 0.004 197.4 +87: Time: 0.017 0.009 198.4 87: (ns/day) (hour/ns) -87: Performance: 327.369 0.073 +87: Performance: 171.573 0.140 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -103851,9 +103911,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.009 0.004 197.0 +87: Time: 0.013 0.006 198.4 87: (ns/day) (hour/ns) -87: Performance: 330.966 0.073 +87: Performance: 227.887 0.105 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -103912,9 +103972,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.010 0.005 197.8 +87: Time: 0.023 0.011 198.9 87: (ns/day) (hour/ns) -87: Performance: 286.853 0.084 +87: Performance: 127.963 0.188 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: @@ -103973,9 +104033,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.005 197.4 +87: Time: 0.018 0.009 198.5 87: (ns/day) (hour/ns) -87: Performance: 270.855 0.089 +87: Performance: 162.179 0.148 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: @@ -104034,12 +104094,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.005 196.4 +87: Time: 0.241 0.121 199.8 87: (ns/day) (hour/ns) -87: Performance: 272.412 0.088 +87: Performance: 12.167 1.973 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1362 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1580 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -104096,9 +104156,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.006 198.2 +87: Time: 0.212 0.106 199.9 87: (ns/day) (hour/ns) -87: Performance: 265.434 0.090 +87: Performance: 13.862 1.731 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -104154,9 +104214,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 194.0 +87: Time: 1.035 0.517 200.0 87: (ns/day) (hour/ns) -87: Performance: 201.425 0.119 +87: Performance: 2.838 8.456 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -104222,9 +104282,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.008 0.004 196.4 +87: Time: 0.432 0.216 199.9 87: (ns/day) (hour/ns) -87: Performance: 368.986 0.065 +87: Performance: 6.791 3.534 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -104291,9 +104351,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 197.1 +87: Time: 0.123 0.062 199.6 87: (ns/day) (hour/ns) -87: Performance: 245.144 0.098 +87: Performance: 23.789 1.009 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: @@ -104360,9 +104420,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.023 0.012 198.5 +87: Time: 0.033 0.016 199.3 87: (ns/day) (hour/ns) -87: Performance: 125.326 0.192 +87: Performance: 89.769 0.267 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: @@ -104429,12 +104489,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.029 0.015 198.7 +87: Time: 0.021 0.011 198.2 87: (ns/day) (hour/ns) -87: Performance: 99.149 0.242 +87: Performance: 136.218 0.176 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1516 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (2390 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -104491,9 +104551,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.084 0.042 199.5 +87: Time: 0.017 0.009 198.1 87: (ns/day) (hour/ns) -87: Performance: 35.058 0.685 +87: Performance: 170.069 0.141 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -104549,9 +104609,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.032 0.016 198.8 +87: Time: 0.022 0.011 198.7 87: (ns/day) (hour/ns) -87: Performance: 92.136 0.260 +87: Performance: 130.090 0.184 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -104609,9 +104669,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.027 0.013 198.4 +87: Time: 0.031 0.016 199.1 87: (ns/day) (hour/ns) -87: Performance: 108.966 0.220 +87: Performance: 93.930 0.256 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -104670,9 +104730,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 198.2 +87: Time: 0.039 0.020 199.3 87: (ns/day) (hour/ns) -87: Performance: 248.016 0.097 +87: Performance: 75.286 0.319 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: @@ -104731,9 +104791,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.009 0.005 196.6 +87: Time: 0.047 0.024 196.6 87: (ns/day) (hour/ns) -87: Performance: 304.957 0.079 +87: Performance: 61.347 0.391 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: @@ -104792,12 +104852,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.008 0.004 196.4 +87: Time: 7.047 3.523 200.0 87: (ns/day) (hour/ns) -87: Performance: 349.379 0.069 +87: Performance: 0.417 57.572 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1411 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (7906 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -104854,9 +104914,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.007 197.9 +87: Time: 0.183 0.092 199.8 87: (ns/day) (hour/ns) -87: Performance: 198.963 0.121 +87: Performance: 16.022 1.498 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -104911,10 +104971,13 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 14 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.010 0.005 197.1 +87: Time: 0.775 0.389 199.3 87: (ns/day) (hour/ns) -87: Performance: 298.298 0.080 +87: Performance: 3.776 6.355 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -104972,9 +105035,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.009 0.005 196.2 +87: Time: 0.887 0.443 199.9 87: (ns/day) (hour/ns) -87: Performance: 320.480 0.075 +87: Performance: 3.312 7.246 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -105033,9 +105096,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.005 196.9 +87: Time: 0.511 0.255 199.9 87: (ns/day) (hour/ns) -87: Performance: 269.151 0.089 +87: Performance: 5.751 4.173 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: @@ -105094,9 +105157,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.006 197.0 +87: Time: 0.269 0.134 199.8 87: (ns/day) (hour/ns) -87: Performance: 262.846 0.091 +87: Performance: 10.923 2.197 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: @@ -105154,13 +105217,16 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 21 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.006 197.1 +87: Time: 0.054 0.027 198.5 87: (ns/day) (hour/ns) -87: Performance: 264.227 0.091 +87: Performance: 53.895 0.445 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1347 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (22807 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -105223,15 +105289,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.9%. -87: The balanceable part of the MD step is 53%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.5%. +87: Average load imbalance: 1.3%. +87: The balanceable part of the MD step is 59%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.8%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 196.5 +87: Time: 0.374 0.188 199.3 87: (ns/day) (hour/ns) -87: Performance: 203.015 0.118 +87: Performance: 7.823 3.068 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -105293,15 +105359,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.7%. -87: The balanceable part of the MD step is 55%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.5%. +87: Average load imbalance: 2.0%. +87: The balanceable part of the MD step is 4%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.1%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.005 196.7 +87: Time: 0.176 0.092 192.2 87: (ns/day) (hour/ns) -87: Performance: 268.097 0.090 +87: Performance: 16.034 1.497 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -105373,15 +105439,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.5%. -87: The balanceable part of the MD step is 48%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.7%. +87: Average load imbalance: 24.8%. +87: The balanceable part of the MD step is 3%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.6%. +87: 87: +87: NOTE: 38 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.010 0.005 196.5 +87: Time: 0.294 0.147 199.1 87: (ns/day) (hour/ns) -87: Performance: 281.209 0.085 +87: Performance: 9.962 2.409 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -105454,15 +105523,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.9%. -87: The balanceable part of the MD step is 46%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.4%. +87: Average load imbalance: 5.4%. +87: The balanceable part of the MD step is 21%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.1%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 197.0 +87: Time: 0.078 0.039 199.2 87: (ns/day) (hour/ns) -87: Performance: 237.663 0.101 +87: Performance: 37.628 0.638 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: @@ -105535,15 +105604,22 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.9%. -87: The balanceable part of the MD step is 45%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.8%. +87: Average load imbalance: 4.7%. +87: The balanceable part of the MD step is 40%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.9%. +87: +87: +87: NOTE: 11 % of the run time was spent in domain decomposition, +87: 0 % of the run time was spent in pair search, +87: you might want to increase nstlist (this has no effect on accuracy) 87: +87: NOTE: 9 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.265 0.132 199.8 +87: Time: 0.922 0.461 199.9 87: (ns/day) (hour/ns) -87: Performance: 11.092 2.164 +87: Performance: 3.186 7.533 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: @@ -105615,19 +105691,19 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.3%. -87: The balanceable part of the MD step is 47%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.5%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 39.1%. +87: The balanceable part of the MD step is 5%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 2.1%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 197.7 +87: Time: 7.066 3.599 196.3 87: (ns/day) (hour/ns) -87: Performance: 182.552 0.131 +87: Performance: 0.408 58.813 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1495 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (11204 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -105690,15 +105766,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.1%. -87: The balanceable part of the MD step is 57%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.2%. +87: Average load imbalance: 2.0%. +87: The balanceable part of the MD step is 47%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.9%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.013 0.006 197.6 +87: Time: 1.485 0.743 199.9 87: (ns/day) (hour/ns) -87: Performance: 226.019 0.106 +87: Performance: 1.978 12.136 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -105759,16 +105835,19 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.5%. -87: The balanceable part of the MD step is 52%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.3%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 13.6%. +87: The balanceable part of the MD step is 17%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 2.3%. 87: 87: +87: NOTE: 6 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.006 194.7 +87: Time: 2.963 1.482 200.0 87: (ns/day) (hour/ns) -87: Performance: 256.515 0.094 +87: Performance: 0.991 24.210 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -105832,15 +105911,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.1%. -87: The balanceable part of the MD step is 51%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.5%. +87: Average load imbalance: 3.0%. +87: The balanceable part of the MD step is 50%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.5%. 87: 87: +87: NOTE: 19 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.006 195.0 +87: Time: 4.708 2.354 200.0 87: (ns/day) (hour/ns) -87: Performance: 266.542 0.090 +87: Performance: 0.624 38.465 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -105905,15 +105987,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.5%. -87: The balanceable part of the MD step is 49%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.3%. +87: Average load imbalance: 2.0%. +87: The balanceable part of the MD step is 9%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.2%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.013 0.007 195.8 +87: Time: 0.833 0.417 199.9 87: (ns/day) (hour/ns) -87: Performance: 222.677 0.108 +87: Performance: 3.526 6.807 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: @@ -105978,15 +106060,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.7%. -87: The balanceable part of the MD step is 51%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.4%. +87: Average load imbalance: 1.3%. +87: The balanceable part of the MD step is 52%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.7%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.006 196.7 +87: Time: 2.529 1.265 200.0 87: (ns/day) (hour/ns) -87: Performance: 252.882 0.095 +87: Performance: 1.161 20.667 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: @@ -106051,18 +106133,21 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.3%. -87: The balanceable part of the MD step is 47%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.5%. +87: Average load imbalance: 27.7%. +87: The balanceable part of the MD step is 1%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.3%. 87: 87: +87: NOTE: 17 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.006 196.2 +87: Time: 2.381 1.223 194.6 87: (ns/day) (hour/ns) -87: Performance: 252.163 0.095 +87: Performance: 1.201 19.986 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1343 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (12765 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -106119,9 +106204,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.020 0.010 197.6 +87: Time: 0.878 0.439 199.9 87: (ns/day) (hour/ns) -87: Performance: 147.443 0.163 +87: Performance: 3.344 7.178 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -106177,9 +106262,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.010 0.005 194.4 +87: Time: 0.561 0.281 199.8 87: (ns/day) (hour/ns) -87: Performance: 278.011 0.086 +87: Performance: 5.231 4.588 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -106245,9 +106330,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.010 0.005 193.8 +87: Time: 0.716 0.358 199.9 87: (ns/day) (hour/ns) -87: Performance: 277.454 0.087 +87: Performance: 4.101 5.853 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -106314,9 +106399,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 194.9 +87: Time: 0.962 0.481 199.9 87: (ns/day) (hour/ns) -87: Performance: 247.617 0.097 +87: Performance: 3.052 7.865 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: @@ -106383,9 +106468,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.006 193.8 +87: Time: 1.618 0.809 200.0 87: (ns/day) (hour/ns) -87: Performance: 264.829 0.091 +87: Performance: 1.815 13.220 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: @@ -106452,12 +106537,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 194.8 +87: Time: 0.638 0.319 199.9 87: (ns/day) (hour/ns) -87: Performance: 246.670 0.097 +87: Performance: 4.598 5.219 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1375 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (8512 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -106514,9 +106599,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 195.5 +87: Time: 1.454 0.727 199.9 87: (ns/day) (hour/ns) -87: Performance: 240.357 0.100 +87: Performance: 2.020 11.883 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -106572,9 +106657,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.658 0.829 199.9 +87: Time: 6.082 3.041 200.0 87: (ns/day) (hour/ns) -87: Performance: 1.772 13.545 +87: Performance: 0.483 49.693 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -106632,9 +106717,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.478 0.239 199.8 +87: Time: 1.903 0.952 200.0 87: (ns/day) (hour/ns) -87: Performance: 6.147 3.904 +87: Performance: 1.543 15.553 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -106693,9 +106778,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.008 195.9 +87: Time: 1.743 0.940 185.4 87: (ns/day) (hour/ns) -87: Performance: 188.781 0.127 +87: Performance: 1.562 15.366 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: @@ -106754,9 +106839,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 195.6 +87: Time: 3.822 1.985 192.6 87: (ns/day) (hour/ns) -87: Performance: 238.621 0.101 +87: Performance: 0.740 32.433 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: @@ -106815,18 +106900,18 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.013 0.007 196.0 +87: Time: 4.245 2.165 196.0 87: (ns/day) (hour/ns) -87: Performance: 222.758 0.108 +87: Performance: 0.678 35.381 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (2978 ms) -87: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (19791 ms total) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (13023 ms) +87: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (89456 ms total) 87: 87: [----------] Global test environment tear-down -87: [==========] 13 tests from 1 test suite ran. (19821 ms total) +87: [==========] 13 tests from 1 test suite ran. (89519 ms total) 87: [ PASSED ] 13 tests. -87/92 Test #87: MdrunCoordinationConstraintsTests2Ranks ... Passed 19.84 sec +87/92 Test #87: MdrunCoordinationConstraintsTests2Ranks ... Passed 89.54 sec test 88 Start 88: MdrunFEPTests @@ -106894,9 +106979,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.025 0.012 199.2 +88: Time: 5.181 2.591 200.0 88: (ns/day) (hour/ns) -88: Performance: 118.471 0.203 +88: Performance: 0.567 42.332 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_ContinuationPreservesExpandedEnsembleState.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Overriding nsteps with value passed on the command line: 8 steps, 0.008 ps @@ -106917,10 +107002,10 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.017 0.009 197.3 +88: Time: 4.921 2.460 200.0 88: (ns/day) (hour/ns) -88: Performance: 89.075 0.269 -88: [ OK ] ExpandedEnsembleTest.ContinuationPreservesExpandedEnsembleState (62 ms) +88: Performance: 0.316 75.941 +88: [ OK ] ExpandedEnsembleTest.ContinuationPreservesExpandedEnsembleState (5410 ms) 88: [ RUN ] ExpandedEnsembleTest.WeightEquilibrationReported 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_WeightEquilibrationReported_input.mdp]: @@ -106979,11 +107064,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.012 0.006 198.7 +88: Time: 8.481 4.241 200.0 88: (ns/day) (hour/ns) -88: Performance: 28.567 0.840 -88: [ OK ] ExpandedEnsembleTest.WeightEquilibrationReported (30 ms) -88: [----------] 2 tests from ExpandedEnsembleTest (93 ms total) +88: Performance: 0.041 588.977 +88: [ OK ] ExpandedEnsembleTest.WeightEquilibrationReported (4264 ms) +88: [----------] 2 tests from ExpandedEnsembleTest (9675 ms total) 88: 88: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s @@ -107031,7 +107116,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to 1476380671 +88: Setting the LD random seed to 2108620619 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: @@ -107072,12 +107157,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.928 0.464 200.0 +88: Time: 2.564 1.282 200.0 88: (ns/day) (hour/ns) -88: Performance: 3.909 6.140 +88: Performance: 1.415 16.958 88: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_s_energy.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 trr version: GMX_trn_file (single precision) -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (685 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (1508 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/grompp.mdp, line 148]: @@ -107123,7 +107208,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -1075841281 +88: Setting the LD random seed to -136384577 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: @@ -107164,11 +107249,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.052 0.026 199.5 +88: Time: 4.619 2.310 200.0 88: (ns/day) (hour/ns) -88: Performance: 69.802 0.344 +88: Performance: 0.786 30.552 88: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s (111 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s (2794 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/grompp.mdp, line 147]: @@ -107222,7 +107307,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to 1929113343 +88: Setting the LD random seed to -313033154 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: @@ -107263,11 +107348,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.039 0.020 199.2 +88: Time: 6.129 3.065 200.0 88: (ns/day) (hour/ns) -88: Performance: 91.978 0.261 +88: Performance: 0.592 40.537 88: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s (104 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s (3354 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-net-charge/grompp.mdp, line 147]: @@ -107306,7 +107391,7 @@ 88: neutralize your system with counter ions, possibly in combination with a 88: physiological salt concentration. 88: -88: Setting the LD random seed to -170935298 +88: Setting the LD random seed to -67240196 88: 88: Generated 171 of the 171 non-bonded parameter combinations 88: @@ -107393,11 +107478,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.053 0.027 199.5 +88: Time: 4.249 2.125 200.0 88: (ns/day) (hour/ns) -88: Performance: 68.400 0.351 +88: Performance: 0.854 28.106 88: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_net_charge_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s (203 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s (2523 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-decouple-counter-charge/grompp.mdp, line 147]: @@ -107436,7 +107521,7 @@ 88: neutralize your system with counter ions, possibly in combination with a 88: physiological salt concentration. 88: -88: Setting the LD random seed to -318768257 +88: Setting the LD random seed to -1196034 88: 88: Generated 190 of the 190 non-bonded parameter combinations 88: @@ -107527,11 +107612,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.049 0.024 199.5 +88: Time: 4.595 2.297 200.0 88: (ns/day) (hour/ns) -88: Performance: 74.497 0.322 +88: Performance: 0.790 30.389 88: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_decouple_counter_charge_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s (41 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s (3092 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/freeenergy/expanded/grompp.mdp, line 171]: @@ -107582,7 +107667,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 100 steps, 0.1 ps. -88: Setting the LD random seed to 1937751036 +88: Setting the LD random seed to -549487011 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: @@ -107623,11 +107708,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.247 0.124 199.9 +88: Time: 8.364 4.182 200.0 88: (ns/day) (hour/ns) -88: Performance: 70.496 0.340 +88: Performance: 2.087 11.502 88: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s (211 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s (4271 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/freeenergy/relative/grompp.mdp]: @@ -107728,7 +107813,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -366084162 +88: Setting the LD random seed to -8489505 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -107767,11 +107852,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.074 0.037 199.7 +88: Time: 3.021 1.510 200.0 88: (ns/day) (hour/ns) -88: Performance: 49.013 0.490 +88: Performance: 1.201 19.979 88: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s (122 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s (1677 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/freeenergy/relative-position-restraints/grompp.mdp]: @@ -107878,7 +107963,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -155290631 +88: Setting the LD random seed to -42423815 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -107917,11 +108002,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.076 0.038 199.6 +88: Time: 3.638 1.819 200.0 88: (ns/day) (hour/ns) -88: Performance: 47.806 0.502 +88: Performance: 0.997 24.062 88: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s (124 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s (1907 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/freeenergy/restraints/grompp.mdp]: @@ -107962,7 +108047,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -1342717953 +88: Setting the LD random seed to -579936515 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -108001,11 +108086,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.030 0.015 199.0 +88: Time: 2.983 1.492 200.0 88: (ns/day) (hour/ns) -88: Performance: 120.155 0.200 +88: Performance: 1.216 19.731 88: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s (97 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s (1592 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/freeenergy/simtemp/grompp.mdp]: @@ -108044,11 +108129,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.018 0.009 198.6 +88: Time: 0.028 0.014 198.7 88: (ns/day) (hour/ns) -88: Performance: 196.589 0.122 +88: Performance: 131.067 0.183 88: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Setting the LD random seed to -1049102 +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Setting the LD random seed to -682791172 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -108083,7 +108168,7 @@ 88: Estimate for the relative computational load of the PME mesh part: 0.88 88: 88: This run will generate roughly 0 Mb of data -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s (91 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s (104 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/freeenergy/transformAtoB/grompp.mdp]: @@ -108132,7 +108217,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to 1059012589 +88: Setting the LD random seed to -722473457 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -108171,11 +108256,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.053 0.027 199.6 +88: Time: 1.657 0.828 200.0 88: (ns/day) (hour/ns) -88: Performance: 67.793 0.354 +88: Performance: 2.190 10.958 88: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s (110 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s (969 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/freeenergy/vdwalone/grompp.mdp]: @@ -108224,7 +108309,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -547652513 +88: Setting the LD random seed to -67110916 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -108263,17 +108348,17 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.031 0.016 199.5 +88: Time: 1.716 0.858 200.0 88: (ns/day) (hour/ns) -88: Performance: 115.284 0.208 +88: Performance: 2.114 11.353 88: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s (99 ms) -88: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (2005 ms total) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s (1131 ms) +88: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (24927 ms total) 88: 88: [----------] Global test environment tear-down -88: [==========] 14 tests from 2 test suites ran. (2169 ms total) +88: [==========] 14 tests from 2 test suites ran. (34707 ms total) 88: [ PASSED ] 14 tests. -88/92 Test #88: MdrunFEPTests ............................. Passed 2.18 sec +88/92 Test #88: MdrunFEPTests ............................. Passed 34.72 sec test 89 Start 89: MdrunPullTests @@ -108332,15 +108417,12 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 10 % of the run time was spent in pair search, -89: you might want to increase nstlist (this has no effect on accuracy) -89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.033 0.016 199.3 +89: Time: 4.960 2.480 200.0 89: (ns/day) (hour/ns) -89: Performance: 110.777 0.217 +89: Performance: 0.732 32.803 89: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (233 ms) +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (2993 ms) 89: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/1 89: Generating 1-4 interactions: fudge = 0.5 89: Pull group 1 'r_1' has 3 atoms @@ -108390,15 +108472,12 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 11 % of the run time was spent in pair search, -89: you might want to increase nstlist (this has no effect on accuracy) -89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.030 0.015 199.3 +89: Time: 3.982 1.991 200.0 89: (ns/day) (hour/ns) -89: Performance: 119.022 0.202 +89: Performance: 0.911 26.334 89: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (231 ms) +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (2366 ms) 89: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/2 89: Generating 1-4 interactions: fudge = 0.5 89: Pull group 1 'r_1' has 3 atoms @@ -108452,11 +108531,11 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.032 0.016 199.3 +89: Time: 6.501 3.251 200.0 89: (ns/day) (hour/ns) -89: Performance: 112.606 0.213 +89: Performance: 0.558 42.997 89: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (233 ms) +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (3558 ms) 89: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/3 89: Generating 1-4 interactions: fudge = 0.5 89: Pull group 1 'r_1' has 3 atoms @@ -108509,17 +108588,17 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.230 0.115 199.8 +89: Time: 3.750 1.875 200.0 89: (ns/day) (hour/ns) -89: Performance: 15.788 1.520 +89: Performance: 0.968 24.804 89: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (333 ms) -89: [----------] 4 tests from PullTest/PullIntegrationTest (1032 ms total) +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (2133 ms) +89: [----------] 4 tests from PullTest/PullIntegrationTest (11052 ms total) 89: 89: [----------] Global test environment tear-down -89: [==========] 4 tests from 1 test suite ran. (1066 ms total) +89: [==========] 4 tests from 1 test suite ran. (11091 ms total) 89: [ PASSED ] 4 tests. -89/92 Test #89: MdrunPullTests ............................ Passed 1.08 sec +89/92 Test #89: MdrunPullTests ............................ Passed 11.11 sec test 90 Start 90: MdrunRotationTests @@ -108563,7 +108642,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -1079018497 +90: Setting the LD random seed to -8806402 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -108582,13 +108661,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.016 0.008 198.6 +90: Time: 3.575 1.788 200.0 90: (ns/day) (hour/ns) -90: Performance: 544.865 0.044 +90: Performance: 2.513 9.550 90: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (15 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (1798 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 90: Enforced rotation: Group 0 (iso-pf) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -108622,7 +108701,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to 2113895508 +90: Setting the LD random seed to -1109655554 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -108641,13 +108720,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.011 0.006 198.0 +90: Time: 4.856 2.428 200.0 90: (ns/day) (hour/ns) -90: Performance: 775.863 0.031 +90: Performance: 1.850 12.970 90: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (12 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (2543 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 90: Enforced rotation: Group 0 (pm) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -108681,7 +108760,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -539642113 +90: Setting the LD random seed to -100697101 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -108700,13 +108779,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.011 0.006 198.0 +90: Time: 2.880 1.440 200.0 90: (ns/day) (hour/ns) -90: Performance: 803.829 0.030 +90: Performance: 3.119 7.694 90: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (11 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (1447 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 90: Enforced rotation: Group 0 (pm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -108740,7 +108819,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -587335685 +90: Setting the LD random seed to -142616769 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -108759,13 +108838,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.009 0.005 197.6 +90: Time: 2.876 1.438 200.0 90: (ns/day) (hour/ns) -90: Performance: 937.334 0.026 +90: Performance: 3.124 7.683 90: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (11 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (1560 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 90: Enforced rotation: Group 0 (rm) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -108799,7 +108878,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -75531015 +90: Setting the LD random seed to -157819211 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -108818,13 +108897,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.011 0.006 197.8 +90: Time: 3.239 1.620 200.0 90: (ns/day) (hour/ns) -90: Performance: 789.119 0.030 +90: Performance: 2.774 8.652 90: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (12 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (1630 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 90: Enforced rotation: Group 0 (rm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -108858,7 +108937,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -1887437590 +90: Setting the LD random seed to 1735638269 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -108877,13 +108956,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.012 0.006 198.2 +90: Time: 2.121 1.061 200.0 90: (ns/day) (hour/ns) -90: Performance: 726.564 0.033 +90: Performance: 4.235 5.666 90: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (12 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (1072 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 90: Enforced rotation: Group 0 (rm2) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -108917,7 +108996,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -71320577 +90: Setting the LD random seed to 2011025379 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -108936,13 +109015,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.010 0.005 197.8 +90: Time: 1.884 0.942 200.0 90: (ns/day) (hour/ns) -90: Performance: 878.762 0.027 +90: Performance: 4.769 5.032 90: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (11 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (1044 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 90: Enforced rotation: Group 0 (rm2-pf) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -108976,7 +109055,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -19304450 +90: Setting the LD random seed to -1085349961 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -108995,13 +109074,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.010 0.005 197.8 +90: Time: 4.879 2.440 200.0 90: (ns/day) (hour/ns) -90: Performance: 934.731 0.026 +90: Performance: 1.841 13.033 90: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (11 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (2669 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 90: Enforced rotation: Group 0 (flex) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -109035,7 +109114,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -403182691 +90: Setting the LD random seed to -1460404431 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -109054,13 +109133,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.013 0.007 198.3 +90: Time: 5.506 2.753 200.0 90: (ns/day) (hour/ns) -90: Performance: 678.141 0.035 +90: Performance: 1.632 14.708 90: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (13 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (2817 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 90: Enforced rotation: Group 0 (flex-t) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -109094,7 +109173,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to 2140858366 +90: Setting the LD random seed to -67117059 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -109113,13 +109192,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.013 0.006 198.3 +90: Time: 5.118 2.559 200.0 90: (ns/day) (hour/ns) -90: Performance: 693.642 0.035 +90: Performance: 1.756 13.671 90: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (12 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (3523 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 90: Enforced rotation: Group 0 (flex2) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -109153,7 +109232,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to 2138963709 +90: Setting the LD random seed to 971434447 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -109172,13 +109251,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.012 0.006 198.2 +90: Time: 1.887 0.944 200.0 90: (ns/day) (hour/ns) -90: Performance: 728.502 0.033 +90: Performance: 4.761 5.041 90: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (12 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (1169 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 90: Enforced rotation: Group 0 (flex2-t) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -109212,7 +109291,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -849349333 +90: Setting the LD random seed to -873566529 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -109231,19 +109310,19 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.012 0.006 198.1 +90: Time: 1.694 0.847 200.0 90: (ns/day) (hour/ns) -90: Performance: 731.216 0.033 +90: Performance: 5.304 4.525 90: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (13 ms) -90: [----------] 12 tests from RotationWorks/RotationTest (151 ms total) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (862 ms) +90: [----------] 12 tests from RotationWorks/RotationTest (22143 ms total) 90: 90: [----------] Global test environment tear-down -90: [==========] 12 tests from 1 test suite ran. (192 ms total) +90: [==========] 12 tests from 1 test suite ran. (22194 ms total) 90: [ PASSED ] 12 tests. -90/92 Test #90: MdrunRotationTests ........................ Passed 0.20 sec +90/92 Test #90: MdrunRotationTests ........................ Passed 22.21 sec test 91 Start 91: MdrunSimulatorComparison @@ -109256,7 +109335,7 @@ 91: 91: YOU HAVE 82 DISABLED TESTS 91: -91/92 Test #91: MdrunSimulatorComparison .................. Passed 0.01 sec +91/92 Test #91: MdrunSimulatorComparison .................. Passed 0.02 sec test 92 Start 92: MdrunVirtualSiteTests @@ -109327,24 +109406,24 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 5.6%. -92: The balanceable part of the MD step is 36%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 2.1%. +92: Average load imbalance: 6.9%. +92: The balanceable part of the MD step is 37%, load imbalance is computed from this. +92: Part of the total run time spent waiting due to load imbalance: 2.5%. 92: 92: -92: NOTE: 45 % of the run time was spent communicating energies, +92: NOTE: 50 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.013 0.007 198.4 +92: Time: 4.280 2.140 200.0 92: (ns/day) (hour/ns) -92: Performance: 116.098 0.207 +92: Performance: 0.363 66.052 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: trr version: GMX_trn_file (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (14 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (2213 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]: @@ -109401,22 +109480,22 @@ 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. 92: Average load imbalance: 0.6%. -92: The balanceable part of the MD step is 33%, load imbalance is computed from this. +92: The balanceable part of the MD step is 40%, load imbalance is computed from this. 92: Part of the total run time spent waiting due to load imbalance: 0.2%. 92: 92: -92: NOTE: 44 % of the run time was spent communicating energies, +92: NOTE: 50 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.009 0.005 196.6 +92: Time: 1.090 0.545 200.0 92: (ns/day) (hour/ns) -92: Performance: 171.961 0.140 +92: Performance: 1.427 16.822 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (10 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (832 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2_input.mdp]: @@ -109473,23 +109552,23 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 1.0%. -92: The balanceable part of the MD step is 36%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 0.4%. +92: Average load imbalance: 5.8%. +92: The balanceable part of the MD step is 37%, load imbalance is computed from this. +92: Part of the total run time spent waiting due to load imbalance: 2.1%. 92: 92: -92: NOTE: 42 % of the run time was spent communicating energies, +92: NOTE: 50 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.009 0.005 197.5 +92: Time: 1.472 0.736 200.0 92: (ns/day) (hour/ns) -92: Performance: 170.540 0.141 +92: Performance: 1.057 22.713 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (10 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (850 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: @@ -109552,18 +109631,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 45 % of the run time was spent communicating energies, +92: NOTE: 50 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.010 0.005 197.7 +92: Time: 1.868 0.934 200.0 92: (ns/day) (hour/ns) -92: Performance: 155.054 0.155 +92: Performance: 0.833 28.823 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (15 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (1107 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: @@ -109626,18 +109705,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 43 % of the run time was spent communicating energies, +92: NOTE: 50 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.009 0.004 197.6 +92: Time: 1.307 0.653 200.0 92: (ns/day) (hour/ns) -92: Performance: 175.090 0.137 +92: Performance: 1.190 20.167 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (14 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (945 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: @@ -109700,18 +109779,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 44 % of the run time was spent communicating energies, +92: NOTE: 50 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.010 0.005 197.8 +92: Time: 2.954 1.477 200.0 92: (ns/day) (hour/ns) -92: Performance: 156.265 0.154 +92: Performance: 0.527 45.583 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (15 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (1546 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: @@ -109779,18 +109858,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 44 % of the run time was spent communicating energies, +92: NOTE: 50 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.010 0.005 197.5 +92: Time: 4.685 2.342 200.0 92: (ns/day) (hour/ns) -92: Performance: 157.264 0.153 +92: Performance: 0.332 72.298 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (15 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (2367 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: @@ -109858,18 +109937,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 45 % of the run time was spent communicating energies, +92: NOTE: 50 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.011 0.005 197.9 +92: Time: 1.611 0.806 200.0 92: (ns/day) (hour/ns) -92: Performance: 141.696 0.169 +92: Performance: 0.965 24.865 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (16 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (1138 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: @@ -109937,18 +110016,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 44 % of the run time was spent communicating energies, +92: NOTE: 50 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.011 0.006 196.5 +92: Time: 0.409 0.204 199.9 92: (ns/day) (hour/ns) -92: Performance: 138.316 0.174 +92: Performance: 3.804 6.308 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (16 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (219 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9_input.mdp]: @@ -110005,23 +110084,23 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 2.8%. -92: The balanceable part of the MD step is 35%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 1.0%. +92: Average load imbalance: 4.1%. +92: The balanceable part of the MD step is 27%, load imbalance is computed from this. +92: Part of the total run time spent waiting due to load imbalance: 1.1%. 92: 92: -92: NOTE: 43 % of the run time was spent communicating energies, +92: NOTE: 47 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.009 0.005 196.2 +92: Time: 0.032 0.016 198.8 92: (ns/day) (hour/ns) -92: Performance: 170.188 0.141 +92: Performance: 49.020 0.490 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (10 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (29 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10_input.mdp]: @@ -110077,23 +110156,23 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 1.0%. -92: The balanceable part of the MD step is 38%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 0.4%. +92: Average load imbalance: 0.5%. +92: The balanceable part of the MD step is 35%, load imbalance is computed from this. +92: Part of the total run time spent waiting due to load imbalance: 0.2%. 92: 92: -92: NOTE: 43 % of the run time was spent communicating energies, +92: NOTE: 47 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.009 0.005 196.4 +92: Time: 0.026 0.013 198.5 92: (ns/day) (hour/ns) -92: Performance: 172.442 0.139 +92: Performance: 58.862 0.408 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (10 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (22 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 @@ -110158,18 +110237,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 44 % of the run time was spent communicating energies, +92: NOTE: 49 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.009 0.005 196.3 +92: Time: 0.068 0.034 199.4 92: (ns/day) (hour/ns) -92: Performance: 161.905 0.148 +92: Performance: 22.771 1.054 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (14 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (50 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: @@ -110232,18 +110311,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 45 % of the run time was spent communicating energies, +92: NOTE: 49 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.010 0.005 198.0 +92: Time: 0.109 0.055 199.8 92: (ns/day) (hour/ns) -92: Performance: 149.995 0.160 +92: Performance: 14.206 1.689 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (15 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (73 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 @@ -110308,18 +110387,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 44 % of the run time was spent communicating energies, +92: NOTE: 49 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.010 0.005 196.7 +92: Time: 0.066 0.033 199.4 92: (ns/day) (hour/ns) -92: Performance: 147.565 0.163 +92: Performance: 23.543 1.019 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (14 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (51 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: @@ -110382,18 +110461,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 44 % of the run time was spent communicating energies, +92: NOTE: 50 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.009 0.005 196.6 +92: Time: 0.346 0.173 199.9 92: (ns/day) (hour/ns) -92: Performance: 163.344 0.147 +92: Performance: 4.490 5.345 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (14 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (191 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 @@ -110458,18 +110537,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 43 % of the run time was spent communicating energies, +92: NOTE: 50 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.008 0.004 196.1 +92: Time: 0.121 0.060 199.7 92: (ns/day) (hour/ns) -92: Performance: 195.774 0.123 +92: Performance: 12.867 1.865 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (13 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (83 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]: @@ -110532,18 +110611,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 44 % of the run time was spent communicating energies, +92: NOTE: 49 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.009 0.005 198.0 +92: Time: 0.068 0.034 199.5 92: (ns/day) (hour/ns) -92: Performance: 169.860 0.141 +92: Performance: 22.976 1.045 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (14 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (54 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: @@ -110606,18 +110685,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 45 % of the run time was spent communicating energies, +92: NOTE: 49 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.010 0.005 198.0 +92: Time: 0.040 0.020 199.4 92: (ns/day) (hour/ns) -92: Performance: 154.109 0.156 +92: Performance: 38.581 0.622 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (14 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (31 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/22 @@ -110690,18 +110769,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 45 % of the run time was spent communicating energies, +92: NOTE: 49 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.009 0.005 198.0 +92: Time: 0.070 0.035 199.6 92: (ns/day) (hour/ns) -92: Performance: 163.332 0.147 +92: Performance: 22.135 1.084 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (16 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (49 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: @@ -110762,18 +110841,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 46 % of the run time was spent communicating energies, +92: NOTE: 49 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.011 0.005 198.3 +92: Time: 0.056 0.028 199.5 92: (ns/day) (hour/ns) -92: Performance: 142.585 0.168 +92: Performance: 27.833 0.862 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (16 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (52 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: @@ -110834,18 +110913,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 45 % of the run time was spent communicating energies, +92: NOTE: 50 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.010 0.005 198.0 +92: Time: 0.134 0.067 199.8 92: (ns/day) (hour/ns) -92: Performance: 161.304 0.149 +92: Performance: 11.626 2.064 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (16 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (84 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/31 @@ -110858,26 +110937,26 @@ 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/34 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 (0 ms) -92: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (305 ms total) +92: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (12000 ms total) 92: 92: [----------] Global test environment tear-down -92: [==========] 37 tests from 2 test suites ran. (351 ms total) +92: [==========] 37 tests from 2 test suites ran. (12096 ms total) 92: [ PASSED ] 37 tests. -92/92 Test #92: MdrunVirtualSiteTests ..................... Passed 0.36 sec +92/92 Test #92: MdrunVirtualSiteTests ..................... Passed 12.11 sec 100% tests passed, 0 tests failed out of 92 Label Time Summary: -GTest = 275.51 sec*proc (90 tests) -IntegrationTest = 159.41 sec*proc (29 tests) -MpiTest = 131.13 sec*proc (21 tests) -QuickGpuTest = 60.48 sec*proc (23 tests) -SlowGpuTest = 176.02 sec*proc (14 tests) -SlowTest = 106.77 sec*proc (14 tests) -UnitTest = 9.33 sec*proc (47 tests) +GTest = 753.93 sec*proc (90 tests) +IntegrationTest = 435.25 sec*proc (29 tests) +MpiTest = 405.87 sec*proc (21 tests) +QuickGpuTest = 174.16 sec*proc (23 tests) +SlowGpuTest = 513.20 sec*proc (14 tests) +SlowTest = 293.89 sec*proc (14 tests) +UnitTest = 24.79 sec*proc (47 tests) -Total Test time (real) = 162.48 sec -/usr/bin/make -j42 -C build/basic-dp tests +Total Test time (real) = 423.95 sec +/usr/bin/make -j40 -C build/basic-dp tests make[1]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.3 -B/build/reproducible-path/gromacs-2025.3/build/basic-dp --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/make -f CMakeFiles/Makefile2 tests @@ -110892,26 +110971,26 @@ /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/external/googletest/googletest/CMakeFiles/gtest.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/selection /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/selection /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' @@ -110923,31 +111002,39 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.3-Debian_2025.3_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.3 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.3/build/basic-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.3/build/basic-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.3-1 -P /build/reproducible-path/gromacs-2025.3/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/external/googletest/googletest && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -Dgtest_EXPORTS -I/build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -I/build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest.dir/src/gtest-all.cc.o -MF CMakeFiles/gtest.dir/src/gtest-all.cc.o.d -o CMakeFiles/gtest.dir/src/gtest-all.cc.o -c /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/src/gtest-all.cc make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -make[4]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.3-Debian_2025.3_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.3 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.3/build/basic-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.3/build/basic-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.3-1 -P /build/reproducible-path/gromacs-2025.3/cmake/gmxGenerateVersionInfoWithoutGit.cmake +make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +make[4]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. @@ -110955,44 +111042,36 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' make[4]: Nothing to be done for 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+[ 0%] Built target scanner [ 0%] Built target linearalgebra [ 1%] Built target tng_io_obj +[ 3%] Built target thread_mpi /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 5%] Built target release-version-info make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/pulling /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +[ 5%] Built target mdrun_objlib +[ 5%] Built target options make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 1%] Built target options -[ 2%] Built target release-version-info -[ 5%] Built target thread_mpi +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' @@ -111031,16 +111110,16 @@ /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/gmxapi /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi 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'/build/reproducible-path/gromacs-2025.3/build/basic-dp' make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' @@ -111053,14 +111132,14 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib/samples /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. +make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. +make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' [ 62%] Built target argon-forces-integration [ 62%] Built target methane-water-integration @@ -111129,60 +111208,61 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/depend -/usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/testutils/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/testutils/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/testutils/tests/CMakeFiles/testutils-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -/usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/depend cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/testutils/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/testutils/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/depend -/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/depend +/usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests/CMakeFiles/utility-test.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests/CMakeFiles/utility-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/depend +/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/depend /usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/depend /usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp 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/build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/depend +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build.make src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/depend /usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/depend +/usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/depend +/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/colvars/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/nnpot/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/nnpot/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/nnpot/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/nnpot/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/depend /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/depend +/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +/usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/depend cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -/usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/depend +/usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/depend cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/depend +/usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' @@ -111191,789 +111271,782 @@ cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/fft/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/fft/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/fft/tests/CMakeFiles/fft-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 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'/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/hardware/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/hardware/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/depend +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/math/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/math/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/math/tests/CMakeFiles/math-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +/usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/depend +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdrunutility/tests 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'/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/mdspan/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdspan/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/depend -/usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/options/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/options/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/options/tests/CMakeFiles/options-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/random/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/random/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/random/tests/CMakeFiles/random-test.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/restraint/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/restraint/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build.make src/gromacs/timing/tests/CMakeFiles/timing-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/tables/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tables/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tables/tests/CMakeFiles/table-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/depend -/usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/depend -/usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/depend -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/build.make api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/timing/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/timing/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/timing/tests/CMakeFiles/timing-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/build -/usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/topology/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/topology/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/topology/tests/CMakeFiles/topology-test.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build +/usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +/usr/bin/make -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/simd/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/simd/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/simd/tests/CMakeFiles/simd-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o -MF CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o.d -o CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/tests/testsystems.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +/usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o -MF CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o.d -o CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/physicalnodecommunicator_mpi.cpp +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxlib/nonbonded/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o -MF CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o.d -o CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong 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'/build/reproducible-path/gromacs-2025.3/build/basic-dp' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -MF CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o.d -o CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/calc_verletbuf.cpp +/usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 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src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" 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/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2025.3/src/testutils/tests/naming.cpp +/usr/bin/make -f src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build.make src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src 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CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o.d -o CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp -/usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build -/usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/refdata_tests.cpp.o -MF CMakeFiles/testutils-test.dir/refdata_tests.cpp.o.d -o CMakeFiles/testutils-test.dir/refdata_tests.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/tests/refdata_tests.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/awh_setup.cpp.o -MF CMakeFiles/awh-test.dir/awh_setup.cpp.o.d -o CMakeFiles/awh-test.dir/awh_setup.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/awh/tests/awh_setup.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constr.cpp.o -MF CMakeFiles/mdlib-test.dir/constr.cpp.o.d -o CMakeFiles/mdlib-test.dir/constr.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/constr.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o -MF CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o.d -o CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -MF CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o.d -o CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/calc_verletbuf.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/alignedallocator.cpp.o -MF CMakeFiles/utility-test.dir/alignedallocator.cpp.o.d -o CMakeFiles/utility-test.dir/alignedallocator.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/alignedallocator.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/densityfitting/tests/densityfitting.cpp -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/qmmm/tests/qmmminputgenerator.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -/usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/constrtestdata.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem 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directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o -MF CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o.d -o CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/tests/testasserts_tests.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/colvars/tests/colvarsoptions.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o -MF CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o.d -o CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/plumed/tests/plumedOptions.cpp -/usr/bin/make -f src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build.make src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/nnpot/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" 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src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build -/usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build -/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +/usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -MF CMakeFiles/applied_forces-test.dir/electricfield.cpp.o.d -o CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/tests/electricfield.cpp -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/nnpot/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem 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src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build +/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" 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src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include 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/build/reproducible-path/gromacs-2025.3/src/gromacs/nbnxm/tests/pairlist.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o -MF CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o.d -o CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/onlinehelp/tests/mock_helptopic.cpp +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/bonded.cpp.o -MF CMakeFiles/listed_forces-test.dir/bonded.cpp.o.d -o CMakeFiles/listed_forces-test.dir/bonded.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/listed_forces/tests/bonded.cpp +/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -/usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build +/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o -MF 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-/usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/build +/usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. 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-cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/fft/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fft/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/fft/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmegathertest.cpp.o -MF CMakeFiles/ewald-test.dir/pmegathertest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmegathertest.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/ewald/tests/pmegathertest.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include 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/usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -MF CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o.d -o CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/nbnxm/tests/kernel_test.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/qmmm/tests/qmmmtopologypreprocessor.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o -MF CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o.d -o CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/domdec/tests/localatomsetmanager.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o -MF CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/ewald/tests/pmesolvetest.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/testutils-mpi-test.dir/link.d "CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o" "CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-mpi-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 64%] Built target nbnxm-gpu-test -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/mshift.cpp.o -MF CMakeFiles/pbcutil-test.dir/mshift.cpp.o.d -o CMakeFiles/pbcutil-test.dir/mshift.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/tests/mshift.cpp [ 64%] Built target testutils-mpi-test -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/plumed_applied_forces-test.dir/link.d "CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o" 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-I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem 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/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o -MF CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o.d -o CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/nbnxm/tests/kernelsetup.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/applied_forces-test.dir/link.d "CMakeFiles/applied_forces-test.dir/electricfield.cpp.o" "CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/applied_forces-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 64%] Built target applied_forces-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include 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'/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/options/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/options/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/options/tests/CMakeFiles/options-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-test.dir/link.txt --verbose=1 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +/usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/build cd 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o -MF CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o.d -o CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/options/tests/abstractoptionstorage.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test-shared.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include 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-DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -MF CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o.d -o CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/energydrifttracker.cpp /usr/bin/ar qc ../../../../lib/libmdrunutility-test-shared.a "CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o" "CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" /usr/bin/ranlib ../../../../lib/libmdrunutility-test-shared.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 64%] Built target mdrunutility-test-shared cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o -MF CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gpu_utils/tests/hostallocator.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/applied_forces-test.dir/link.d "CMakeFiles/applied_forces-test.dir/electricfield.cpp.o" "CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/applied_forces-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/compat-test.dir/link.d "CMakeFiles/compat-test.dir/mp11.cpp.o" "CMakeFiles/compat-test.dir/pointers.cpp.o" 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-I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/terminationhelper.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/filenameoption.cpp.o -MF CMakeFiles/options-test.dir/filenameoption.cpp.o.d -o CMakeFiles/options-test.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/options/tests/filenameoption.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/arrayref.cpp.o -MF CMakeFiles/utility-test.dir/arrayref.cpp.o.d -o CMakeFiles/utility-test.dir/arrayref.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/arrayref.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/domdec-test.dir/link.d "CMakeFiles/domdec-test.dir/hashedmap.cpp.o" "CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o" "CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 64%] Built target applied_forces-test -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o -MF CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o.d -o CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/nbnxm/tests/kernelsetup.cpp -[ 64%] Built target compat-test +[ 65%] Built target domdec-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem 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-I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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/usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem 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/build/reproducible-path/gromacs-2025.3/src/gromacs/options/tests/optionsassigner.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/booltype.cpp.o -MF CMakeFiles/utility-test.dir/booltype.cpp.o.d -o CMakeFiles/utility-test.dir/booltype.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/booltype.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-mpi-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o -MF CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gpu_utils/tests/typecasts.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/taskassignment/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/taskassignment-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/moduletest.cpp -/usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -/usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests/convparm.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -/usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=1 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=1 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/qmmm/tests/qmmmoptions.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/normaldistribution.cpp.o -MF CMakeFiles/random-test.dir/normaldistribution.cpp.o.d -o CMakeFiles/random-test.dir/normaldistribution.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/random/tests/normaldistribution.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/nnpot/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/nnpottopologypreprocessor.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/nnpottopologypreprocessor.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/nnpottopologypreprocessor.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/nnpot/tests/nnpottopologypreprocessor.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/testsystem.cpp.o -MF CMakeFiles/nbnxm-test.dir/testsystem.cpp.o.d -o CMakeFiles/nbnxm-test.dir/testsystem.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/nbnxm/tests/testsystem.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o -MF CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o.d -o CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/math/tests/exponentialmovingaverage.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/domdec-mpi-test.dir/link.d "CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o" "CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/layouts.cpp.o -MF CMakeFiles/mdspan-test.dir/layouts.cpp.o.d -o CMakeFiles/mdspan-test.dir/layouts.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdspan/tests/layouts.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o -MF CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o.d -o CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/hardware/tests/mockhardwaretopology.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pull-test.dir/link.d "CMakeFiles/pull-test.dir/pull.cpp.o" "CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/pulling.dir/output.cpp.o ../CMakeFiles/pulling.dir/pull.cpp.o ../CMakeFiles/pulling.dir/pull_rotation.cpp.o ../CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o ../CMakeFiles/pulling.dir/pullutil.cpp.o ../CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -o ../../../../bin/pull-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 64%] Built target domdec-mpi-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/pairs.cpp.o -MF CMakeFiles/listed_forces-test.dir/pairs.cpp.o.d -o CMakeFiles/listed_forces-test.dir/pairs.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/listed_forces/tests/pairs.cpp +[ 65%] Built target domdec-mpi-test cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -DGMX_CP2K=0 -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/qmmm/tests/qmmmforceprovider.cpp -[ 64%] Built target pull-test -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=1 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=1 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/taskassignment-test.dir/link.d "CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o" "CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o ../CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o ../CMakeFiles/taskassignment.dir/findallgputasks.cpp.o ../CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o ../CMakeFiles/taskassignment.dir/resourcedivision.cpp.o ../CMakeFiles/taskassignment.dir/taskassignment.cpp.o ../CMakeFiles/taskassignment.dir/usergpuids.cpp.o -o ../../../../bin/taskassignment-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 64%] Built target taskassignment-test -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests/editconf.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -/usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o -MF CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o.d -o CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/listed_forces/tests/position_restraints.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/qmmm/tests/qmmm.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/fft/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fft-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/testutils-test.dir/link.d "CMakeFiles/testutils-test.dir/interactivetest.cpp.o" "CMakeFiles/testutils-test.dir/naming.cpp.o" "CMakeFiles/testutils-test.dir/refdata_tests.cpp.o" "CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o" "CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o" "CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -/usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=1 -DGROMOS=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/complex.cpp.o -MF CMakeFiles/math-test.dir/complex.cpp.o.d -o CMakeFiles/math-test.dir/complex.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/math/tests/complex.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o -MF CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/ewald/tests/pmesolvetest.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/domdec-test.dir/link.d "CMakeFiles/domdec-test.dir/hashedmap.cpp.o" "CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o" "CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +[ 65%] Built target testutils-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem 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-DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/densityfitting/tests/densityfittingforceprovider.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/trajectorycomparison.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/fft-test.dir/link.d "CMakeFiles/fft-test.dir/fft.cpp.o" "CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fft-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 65%] Built target domdec-test -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxlib/nonbonded/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include 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/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/coordinatetransformation.cpp.o -MF CMakeFiles/math-test.dir/coordinatetransformation.cpp.o.d -o CMakeFiles/math-test.dir/coordinatetransformation.cpp.o 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-I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/colvars_applied_forces-test.dir/link.d "CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/colvars_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 65%] Built target gmxana-test -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd.cpp.o -MF CMakeFiles/simd-test.dir/simd.cpp.o.d -o CMakeFiles/simd-test.dir/simd.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/simd/tests/simd.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pbcutil-test.dir/link.d "CMakeFiles/pbcutil-test.dir/com.cpp.o" "CMakeFiles/pbcutil-test.dir/mshift.cpp.o" "CMakeFiles/pbcutil-test.dir/pbc.cpp.o" "CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o" "CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pbcutil-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +[ 65%] Built target colvars_applied_forces-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biasgrid.cpp.o -MF CMakeFiles/awh-test.dir/biasgrid.cpp.o.d -o CMakeFiles/awh-test.dir/biasgrid.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/awh/tests/biasgrid.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdspan-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdspan-test.dir/link.d "CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o" "CMakeFiles/mdspan-test.dir/extents.cpp.o" "CMakeFiles/mdspan-test.dir/extensions.cpp.o" "CMakeFiles/mdspan-test.dir/layouts.cpp.o" "CMakeFiles/mdspan-test.dir/mdspan.cpp.o" "CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdspan-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 65%] Built target pbcutil-test -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask32.cpp.o -MF CMakeFiles/utility-test.dir/bitmask32.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask32.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/bitmask32.cpp +[ 65%] Built target mdspan-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 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-isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biasgrid.cpp.o -MF 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/com.cpp.o -MF CMakeFiles/pbcutil-test.dir/com.cpp.o.d -o CMakeFiles/pbcutil-test.dir/com.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/tests/com.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biassharing.cpp.o -MF CMakeFiles/awh-test.dir/biassharing.cpp.o.d -o CMakeFiles/awh-test.dir/biassharing.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/awh/tests/biassharing.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/table-test.dir/link.d "CMakeFiles/table-test.dir/splinetable.cpp.o" "CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/table-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 65%] Built target table-test -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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-I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/langevintestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/langevintestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/langevintestdata.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/langevintestdata.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nbnxm-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/qmmm_applied_forces-test.dir/link.d "CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/qmmm_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 65%] Built target qmmm_applied_forces-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/hardware/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/hardware-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/pbc.cpp.o -MF CMakeFiles/pbcutil-test.dir/pbc.cpp.o.d -o CMakeFiles/pbcutil-test.dir/pbc.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/tests/pbc.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biasstate.cpp.o -MF CMakeFiles/awh-test.dir/biasstate.cpp.o.d -o CMakeFiles/awh-test.dir/biasstate.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/awh/tests/biasstate.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/terminationhelper.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nbnxm-test.dir/link.d "CMakeFiles/nbnxm-test.dir/exclusions.cpp.o" "CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o" "CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o" "CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o" "CMakeFiles/nbnxm-test.dir/testsystem.cpp.o" "CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nonbonded-fep-test.dir/link.d "CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o" "CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nonbonded-fep-test ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 -lm ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 65%] Built target nonbonded-fep-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem 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/usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +[ 65%] Built target nbnxm-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/friction_metric.cpp.o -MF CMakeFiles/awh-test.dir/friction_metric.cpp.o.d -o CMakeFiles/awh-test.dir/friction_metric.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/awh/tests/friction_metric.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/hardware-test.dir/link.d "CMakeFiles/hardware-test.dir/cpuinfo.cpp.o" "CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/device_management.cpp.o" "CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/hardware-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 65%] Built target hardware-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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'/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/restraint/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/restraint/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +/usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/restraint/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/restraint/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/restraint/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/manager.cpp.o -MF CMakeFiles/restraintpotential-test.dir/manager.cpp.o.d -o CMakeFiles/restraintpotential-test.dir/manager.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/restraint/tests/manager.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF 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../../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 66%] Built target nnpot_applied_forces-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/restraint/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/restraint/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/restraint/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/ewald-test.dir/link.d "CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o" "CMakeFiles/ewald-test.dir/pmegathertest.cpp.o" "CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o" "CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o" "CMakeFiles/ewald-test.dir/pme.cpp.o" "CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o" "CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/ewald-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +/usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" 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-I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong 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'/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/taskassignment/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/taskassignment/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/taskassignment/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include 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src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/tests/usergpuids.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/taskassignment/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/taskassignment/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/taskassignment/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/neldermead.cpp.o -MF CMakeFiles/math-test.dir/neldermead.cpp.o.d -o CMakeFiles/math-test.dir/neldermead.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/math/tests/neldermead.cpp +/usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/topology/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/topology/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/topology/tests/CMakeFiles/topology-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include 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src/gromacs/math/tests/CMakeFiles/math-test.dir/optimization.cpp.o -MF CMakeFiles/math-test.dir/optimization.cpp.o.d -o CMakeFiles/math-test.dir/optimization.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/math/tests/optimization.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +/usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem 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-Wl,--dependency-file=CMakeFiles/listed_forces-test.dir/link.d "CMakeFiles/listed_forces-test.dir/bonded.cpp.o" "CMakeFiles/listed_forces-test.dir/pairs.cpp.o" "CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o" "CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/listed_forces-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 67%] Built target listed_forces-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/density_fitting_applied_forces-test.dir/link.d "CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/density_fitting_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/restraintpotential-test.dir/link.d "CMakeFiles/restraintpotential-test.dir/manager.cpp.o" "CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/restraintpotential-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 67%] Built target density_fitting_applied_forces-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/leapfrogtestrunners.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o -MF CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o.d -o CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/parrinellorahman.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/idef.cpp.o -MF CMakeFiles/topology-test.dir/idef.cpp.o.d -o CMakeFiles/topology-test.dir/idef.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/topology/tests/idef.cpp +/usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/pulling/tests 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/pull.cpp.o -MF CMakeFiles/pull-test.dir/pull.cpp.o.d -o CMakeFiles/pull-test.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/tests/pull.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem 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src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/mp11.cpp.o -MF CMakeFiles/compat-test.dir/mp11.cpp.o.d -o CMakeFiles/compat-test.dir/mp11.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/compat/tests/mp11.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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/usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 67%] Built target taskassignment-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o -MF CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o.d -o CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/updategroupscog.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" 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/usr/bin/cmake -E cmake_link_script CMakeFiles/mdtypes-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include 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src/gromacs/topology/tests/CMakeFiles/topology-test.dir/symtab.cpp.o -MF CMakeFiles/topology-test.dir/symtab.cpp.o.d -o CMakeFiles/topology-test.dir/symtab.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/topology/tests/symtab.cpp +/usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/depend +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/strconvert.cpp.o -MF CMakeFiles/utility-test.dir/strconvert.cpp.o.d -o CMakeFiles/utility-test.dir/strconvert.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/strconvert.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar.cpp.o -MF CMakeFiles/simd-test.dir/scalar.cpp.o.d -o CMakeFiles/simd-test.dir/scalar.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/simd/tests/scalar.cpp +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp 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-I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar_util.cpp.o -MF CMakeFiles/simd-test.dir/scalar_util.cpp.o.d -o CMakeFiles/simd-test.dir/scalar_util.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/simd/tests/scalar_util.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +/usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem 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src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd.cpp.o -MF CMakeFiles/simd-test.dir/simd.cpp.o.d -o CMakeFiles/simd-test.dir/simd.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/simd/tests/simd.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include 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/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/template_mp.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/textreader.cpp.o -MF 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src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/DependInfo.cmake "--color=" +[ 69%] Built target compat-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/topsort.cpp.o -MF CMakeFiles/topology-test.dir/topsort.cpp.o.d -o CMakeFiles/topology-test.dir/topsort.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/topology/tests/topsort.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +/usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=1 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=1 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp +/usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +/usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=1 -DGROMOS=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/awh-test.dir/link.d "CMakeFiles/awh-test.dir/awh_setup.cpp.o" "CMakeFiles/awh-test.dir/bias.cpp.o" "CMakeFiles/awh-test.dir/biasgrid.cpp.o" "CMakeFiles/awh-test.dir/biassharing.cpp.o" "CMakeFiles/awh-test.dir/biasstate.cpp.o" "CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o" "CMakeFiles/awh-test.dir/friction_metric.cpp.o" "CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/awh-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 70%] Built target awh-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=1 -DGROMOS=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/constrtestrunners_gpu.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=1 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=1 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests/editconf.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem 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CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests/genconf.cpp /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp +/usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/random/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/random-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/expfit.cpp.o -MF CMakeFiles/correlations-test.dir/expfit.cpp.o.d -o CMakeFiles/correlations-test.dir/expfit.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/correlationfunctions/tests/expfit.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxana/tests/gmx_traj.cpp /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/random-test.dir/link.d "CMakeFiles/random-test.dir/exponentialdistribution.cpp.o" "CMakeFiles/random-test.dir/gammadistribution.cpp.o" 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Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nnpot_applied_forces-test.dir/link.d "CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpottopologypreprocessor.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nnpot_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 66%] Built target nnpot_applied_forces-test -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include 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Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 66%] Built target colvars_applied_forces-test -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/constrtestrunners.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nbnxm-test.dir/link.d "CMakeFiles/nbnxm-test.dir/exclusions.cpp.o" "CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o" "CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o" "CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o" "CMakeFiles/nbnxm-test.dir/testsystem.cpp.o" "CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -MF CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o.d -o CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/enumerationhelpers.cpp -[ 66%] Built target nbnxm-test -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx2-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx1-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx2-test.dir/link.d "CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx2-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 66%] Built target pdb2gmx1-test -[ 66%] Built target pdb2gmx2-test -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. 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-I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem 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-DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem 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CMakeFiles/simd-test.dir/simd_memory.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/simd/tests/simd_memory.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o -MF CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o.d -o CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/simd/tests/simd_vector_operations.cpp +[ 70%] Built target random-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/analysisdata/tests/mock_datamodule.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o 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-I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/uniformintdistribution.cpp.o -MF CMakeFiles/random-test.dir/uniformintdistribution.cpp.o.d -o CMakeFiles/random-test.dir/uniformintdistribution.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/random/tests/uniformintdistribution.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/options/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/options-test.dir/link.txt --verbose=1 /usr/bin/make -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/depend -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o -MF CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o.d -o CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdtypes/tests/forcebuffers.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build.make src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/energyanalysis/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/energyanalysis/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/builder.cpp.o -MF CMakeFiles/coordinateio-test.dir/builder.cpp.o.d -o CMakeFiles/coordinateio-test.dir/builder.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/coordinateio/tests/builder.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem 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src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/energyanalysis/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/energyanalysis/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build.make src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/energyanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/energyanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o -MF CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o.d -o CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/simd/tests/simd_floatingpoint_util.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/options-test.dir/link.d 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/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/requirements.cpp.o -MF CMakeFiles/coordinateio-test.dir/requirements.cpp.o.d -o CMakeFiles/coordinateio-test.dir/requirements.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/coordinateio/tests/requirements.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pull-test.dir/link.d "CMakeFiles/pull-test.dir/pull.cpp.o" "CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/pulling.dir/output.cpp.o ../CMakeFiles/pulling.dir/pull.cpp.o ../CMakeFiles/pulling.dir/pull_rotation.cpp.o ../CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o ../CMakeFiles/pulling.dir/pullutil.cpp.o ../CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -o ../../../../bin/pull-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/dofit.cpp.o -MF CMakeFiles/math-test.dir/dofit.cpp.o.d -o CMakeFiles/math-test.dir/dofit.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/math/tests/dofit.cpp -[ 66%] Built target qmmm_applied_forces-test -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o -MF CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o.d -o CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/random/tests/uniformrealdistribution.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o -MF CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o.d -o CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/fixedcapacityvector.cpp /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tools/tests/CMakeFiles/tool-test.dir/DependInfo.cmake "--color=" -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/testutils-test.dir/link.d "CMakeFiles/testutils-test.dir/interactivetest.cpp.o" "CMakeFiles/testutils-test.dir/naming.cpp.o" "CMakeFiles/testutils-test.dir/refdata_tests.cpp.o" "CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o" "CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o" "CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/dump.cpp.o -MF CMakeFiles/tool-test.dir/dump.cpp.o.d -o CMakeFiles/tool-test.dir/dump.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/tools/tests/dump.cpp -[ 66%] Built target testutils-test -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests/gen_maxwell_velocities.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdspan-test.dir/link.d "CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o" "CMakeFiles/mdspan-test.dir/extents.cpp.o" "CMakeFiles/mdspan-test.dir/extensions.cpp.o" "CMakeFiles/mdspan-test.dir/layouts.cpp.o" "CMakeFiles/mdspan-test.dir/mdspan.cpp.o" "CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdspan-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 66%] Built target mdspan-test -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem 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Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 67%] Built target correlations-test -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include 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-I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem 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cmake_link_script CMakeFiles/mdrun_test_infrastructure.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/energyanalysis-test.dir/link.d "CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o" "CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o" "CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/energyanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 73%] Built target energyanalysis-test +cd 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/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem 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/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem 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-DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/typetraits.cpp.o -MF CMakeFiles/utility-test.dir/typetraits.cpp.o.d -o CMakeFiles/utility-test.dir/typetraits.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/typetraits.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o -MF 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/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp /usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/fileio/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/fileio/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxana/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxana-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include 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/build/reproducible-path/gromacs-2025.3/src/gromacs/fileio/tests/confio.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/filemd5.cpp.o -MF CMakeFiles/fileio-test.dir/filemd5.cpp.o.d -o CMakeFiles/fileio-test.dir/filemd5.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/fileio/tests/filemd5.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/topology/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/topology-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/correlations-test.dir/link.d "CMakeFiles/correlations-test.dir/autocorr.cpp.o" "CMakeFiles/correlations-test.dir/correlationdataset.cpp.o" "CMakeFiles/correlations-test.dir/expfit.cpp.o" "CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o" "CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/correlations-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 74%] Built target correlations-test cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-o ../../../../bin/gmxana-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_memory.cpp.o -MF CMakeFiles/simd-test.dir/simd_memory.cpp.o.d -o CMakeFiles/simd-test.dir/simd_memory.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/simd/tests/simd_memory.cpp /usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/selection/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp 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'/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/inmemoryserializer.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/energyanalysis-test.dir/link.d "CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o" "CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o" "CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/energyanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 70%] Built target energyanalysis-test -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include 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-I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o -MF CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/outputfiles.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include 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src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/simd/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/simd-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx3-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx2-test.dir/link.txt --verbose=1 make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include 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/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx1-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f 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-I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o -MF CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/fileio/tests/mrcdensitymapheader.cpp -[ 76%] Built target simd-test -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/readinp.cpp.o -MF CMakeFiles/fileio-test.dir/readinp.cpp.o.d -o CMakeFiles/fileio-test.dir/readinp.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/fileio/tests/readinp.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/awh-test.dir/link.d "CMakeFiles/awh-test.dir/awh_setup.cpp.o" "CMakeFiles/awh-test.dir/bias.cpp.o" 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ 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/build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o -MF CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o.d -o CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/fileio/tests/fileioxdrserializer.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/tngio.cpp.o -MF CMakeFiles/fileio-test.dir/tngio.cpp.o.d -o CMakeFiles/fileio-test.dir/tngio.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/fileio/tests/tngio.cpp -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +[ 76%] Built target pdb2gmx2-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o -MF CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o.d -o CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/simd/tests/simd4_floatingpoint.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx1-test.dir/link.d "CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx1-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 76%] Built target pdb2gmx1-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include 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-I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong 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-I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem 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/usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o -MF CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o.d -o CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/tabulated_bonded_interactions.cpp -[ 80%] Built target mdlib-test -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include 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/build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/ewaldsurfaceterm.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdlib-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/readinp.cpp.o -MF CMakeFiles/fileio-test.dir/readinp.cpp.o.d -o CMakeFiles/fileio-test.dir/readinp.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/fileio/tests/readinp.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdlib-test.dir/link.d "CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o" "CMakeFiles/mdlib-test.dir/calcvir.cpp.o" 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-DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4_math.cpp.o -MF CMakeFiles/simd-test.dir/simd4_math.cpp.o.d -o CMakeFiles/simd-test.dir/simd4_math.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/simd/tests/simd4_math.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o -MF CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o.d -o CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/boxdeformation.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests/solvate.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests/topdirs.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/DependInfo.cmake "--color=" @@ -112033,44 +112090,49 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/nonbonded_bench.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/depend +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem 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src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/depend +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tools/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/tool-test.dir/link.txt --verbose=1 make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/normalmodes.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/rerun.cpp -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/domain_decomposition.cpp +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include 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-Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o -MF CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o.d -o CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/tpitest.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/multisim.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/mimic.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/multisimtest.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-test.dir/link.txt --verbose=1 +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/depend +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/tool-test.dir/link.d "CMakeFiles/tool-test.dir/dump.cpp.o" "CMakeFiles/tool-test.dir/helpwriting.cpp.o" "CMakeFiles/tool-test.dir/make_ndx.cpp.o" "CMakeFiles/tool-test.dir/report_methods.cpp.o" "CMakeFiles/tool-test.dir/trjconv.cpp.o" "CMakeFiles/tool-test.dir/convert-tpr.cpp.o" "CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/tool-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem 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-I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/replicaexchange.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/normalmodes.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/rerun.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/DependInfo.cmake "--color=" @@ -112078,100 +112140,122 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/multisimtest.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-modules-test.dir/link.d "CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o" "CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o" "CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-modules-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 80%] Built target mdrun-modules-test -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include 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src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/replicaexchange_equivalence.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tools/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/tool-test.dir/link.txt --verbose=1 /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/depend +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include 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src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/simple_mdrun.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o -MF CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o.d -o CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/pmetest.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-modules-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-output-test.dir/link.d "CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o" "CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o" "CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o" "CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o" "CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-output-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 80%] Built target mdrun-output-test cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 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-isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-output-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/tool-test.dir/link.d "CMakeFiles/tool-test.dir/dump.cpp.o" "CMakeFiles/tool-test.dir/helpwriting.cpp.o" "CMakeFiles/tool-test.dir/make_ndx.cpp.o" "CMakeFiles/tool-test.dir/report_methods.cpp.o" "CMakeFiles/tool-test.dir/trjconv.cpp.o" "CMakeFiles/tool-test.dir/convert-tpr.cpp.o" "CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/tool-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/utility-test.dir/link.d "CMakeFiles/utility-test.dir/alignedallocator.cpp.o" "CMakeFiles/utility-test.dir/arrayref.cpp.o" "CMakeFiles/utility-test.dir/booltype.cpp.o" "CMakeFiles/utility-test.dir/bitmask32.cpp.o" "CMakeFiles/utility-test.dir/bitmask64.cpp.o" "CMakeFiles/utility-test.dir/bitmask128.cpp.o" "CMakeFiles/utility-test.dir/cstringutil.cpp.o" "CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o" "CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o" "CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o" 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o -MF CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o.d -o CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/fileio/tests/fileioxdrserializer.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include 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-Wl,--dependency-file=CMakeFiles/mdrun-modules-test.dir/link.d "CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o" "CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o" "CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-modules-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 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Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/depend +[ 82%] Built target mdrun-modules-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include 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/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem 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CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.txt --verbose=1 +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build make[4]: Entering directory 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/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/periodicactions_coupling.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix 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-I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong 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-Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include 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../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-tpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 82%] Built target mdrun-tpi-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/simd/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/simd-test.dir/link.txt --verbose=1 make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/virtualsites.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/coordinateio-test.dir/link.d "CMakeFiles/coordinateio-test.dir/builder.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o" "CMakeFiles/coordinateio-test.dir/register.cpp.o" "CMakeFiles/coordinateio-test.dir/requirements.cpp.o" "CMakeFiles/coordinateio-test.dir/setatoms.cpp.o" "CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o" "CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o" "CMakeFiles/coordinateio-test.dir/settimestep.cpp.o" "CMakeFiles/coordinateio-test.dir/testmodule.cpp.o" "CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/coordinateio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 82%] Built target coordinateio-test cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +/usr/bin/ar qc ../../../../lib/libanalysisdata-test-shared.a "CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" +/usr/bin/ranlib ../../../../lib/libanalysisdata-test-shared.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 82%] Built target analysisdata-test-shared /usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/DependInfo.cmake "--color=" @@ -112183,139 +112267,112 @@ cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/status.cpp.o -MF CMakeFiles/gmxapi-test.dir/status.cpp.o.d -o CMakeFiles/gmxapi-test.dir/status.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests/status.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -MF CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o.d -o CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests/stopsignaler.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/system.cpp.o -MF CMakeFiles/gmxapi-test.dir/system.cpp.o.d -o CMakeFiles/gmxapi-test.dir/system.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests/system.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/simd-test.dir/link.d "CMakeFiles/simd-test.dir/base.cpp.o" "CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o" "CMakeFiles/simd-test.dir/scalar.cpp.o" "CMakeFiles/simd-test.dir/scalar_util.cpp.o" "CMakeFiles/simd-test.dir/scalar_math.cpp.o" "CMakeFiles/simd-test.dir/simd.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o" "CMakeFiles/simd-test.dir/simd_integer.cpp.o" "CMakeFiles/simd-test.dir/simd_math.cpp.o" "CMakeFiles/simd-test.dir/simd_memory.cpp.o" "CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/simd4.cpp.o" "CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd4_math.cpp.o" "CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/simd-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/version.cpp.o -MF CMakeFiles/gmxapi-test.dir/version.cpp.o.d -o CMakeFiles/gmxapi-test.dir/version.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests/version.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-tpi-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxpreprocess-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/minimize-test.dir/link.txt --verbose=1 +[ 83%] Built target simd-test /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd 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/build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" 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api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/tests/integrator.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-io-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/options/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/options-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-tpi-test.dir/link.d "CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o" "CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-tpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 82%] Built target mdrun-tpi-test -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/cpp/workflow/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include 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"CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/options-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 83%] Built target options-test -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include 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../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 83%] Built target mdrun-io-test -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem 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../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 84%] Built target fileio-test -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem 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-DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/minimize-test.dir/link.txt --verbose=1 /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/depend +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxpreprocess-test.dir/link.d "CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxpreprocess-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 84%] Built target gmxpreprocess-test +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -MF CMakeFiles/nblib-setup-test.dir/interactions.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/tests/interactions.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include 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/build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/tests/tpr.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/molecules.cpp.o -MF CMakeFiles/nblib-setup-test.dir/molecules.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/tests/molecules.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o -MF CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/tests/nbnxmsetup.cpp /usr/bin/c++ -g 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/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests 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/usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 84%] Built target mdrun-io-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-test.dir/link.d "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" "CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" "CMakeFiles/mdrun-test.dir/freezegroups.cpp.o" "CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o" "CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o" "CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 85%] Built target mdrun-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/depend +[ 85%] Built target mdrun-multisim-test +/usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp 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'/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib/util/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/util/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/tests/gmxcalculator.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-test.dir/link.txt --verbose=1 -/usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib/util/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/util/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem 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'/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/setup.cpp.o -MF CMakeFiles/nblib-util-test.dir/setup.cpp.o.d -o CMakeFiles/nblib-util-test.dir/setup.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/util/tests/setup.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include 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-Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/gmxcalculator.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/helpers.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/listedtesthelpers.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-test.dir/link.d "CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 84%] Built target mdrun-multisim-test -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -MF CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/tests/nbkernelsystem.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include 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-I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/traits.cpp.o -MF CMakeFiles/nblib-util-test.dir/traits.cpp.o.d -o CMakeFiles/nblib-util-test.dir/traits.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/util/tests/traits.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/typetests.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 84%] Built target mdrun-multisim-replex-test -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -MF CMakeFiles/nblib-integration-test.dir/simstate.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/tests/simstate.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/workflow-details-test.dir/link.d "CMakeFiles/workflow-details-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi_d.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 85%] Built target workflow-details-test -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/calculator.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/shiftforces.cpp cd 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/transformations.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/gmxcalculator.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -MF CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/tests/nbkernelsystem.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-pme-test.dir/link.d "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp [ 85%] Built target mdrun-mpi-pme-test -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/helpers.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/virials.cpp.o -MF CMakeFiles/nblib-setup-test.dir/virials.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/virials.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/tests/virials.cpp /usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-basic-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o -MF CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o.d -o CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/plumed/tests/plumed_md_test.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o -MF CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o.d -o CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/plumed/tests/plumedTestUtils.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-non-integrator-test.dir/link.d "CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-non-integrator-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 85%] Built target mdrun-non-integrator-test -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-basic-test.dir/link.d "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-basic-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 85%] Built target mdrun-coordination-basic-test -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-test.dir/link.txt --verbose=1 /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/DependInfo.cmake "--color=" @@ -112323,174 +112380,204 @@ /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/commandline/tests/cmdlinehelpmodule.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-test.dir/link.d "CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 85%] Built target mdrun-mpi-test -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/commandline/tests/cmdlinehelpwriter.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-constraints-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-test.dir/link.d "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" "CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" "CMakeFiles/mdrun-test.dir/freezegroups.cpp.o" "CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o" "CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o" "CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/listedtesthelpers.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o -MF CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o.d -o CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/plumed/tests/plumedTestUtils.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem 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'/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 87%] Built target mdrun-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/DependInfo.cmake "--color=" +[ 87%] Built target workflow-details-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ 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/build/reproducible-path/gromacs-2025.3/src/gromacs/commandline/tests/cmdlinehelpwriter.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/kernels.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o -MF CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdrunutility/tests/mdmodulesnotifier.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxapi-test.dir/link.d "CMakeFiles/gmxapi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o" "CMakeFiles/gmxapi-test.dir/system.cpp.o" "CMakeFiles/gmxapi-test.dir/version.cpp.o" "CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi_d.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-coupling-test.dir/link.txt --verbose=1 -[ 87%] Built target gmxapi-test cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -MF CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdrunutility/tests/threadaffinity.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/commandline/tests/cmdlinemodulemanager.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-constraints-test.dir/link.d "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-constraints-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 87%] Built target mdrun-coordination-constraints-test -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem 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"CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-non-integrator-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 87%] Built target mdrun-coordination-coupling-test -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/commandline/tests/cmdlinemodulemanager.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 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-I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-tpr-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/fileio-test.dir/link.d "CMakeFiles/fileio-test.dir/checkpoint.cpp.o" "CMakeFiles/fileio-test.dir/confio.cpp.o" "CMakeFiles/fileio-test.dir/filemd5.cpp.o" "CMakeFiles/fileio-test.dir/filetypes.cpp.o" "CMakeFiles/fileio-test.dir/matio.cpp.o" "CMakeFiles/fileio-test.dir/mrcserializer.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o" "CMakeFiles/fileio-test.dir/readinp.cpp.o" "CMakeFiles/fileio-test.dir/timecontrol.cpp.o" "CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o" "CMakeFiles/fileio-test.dir/tngio.cpp.o" "CMakeFiles/fileio-test.dir/xvgio.cpp.o" "CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fileio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-util-test.dir/link.d "CMakeFiles/nblib-util-test.dir/setup.cpp.o" "CMakeFiles/nblib-util-test.dir/traits.cpp.o" "CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-util-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 88%] Built target fileio-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/typetests.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/commandline/tests/cmdlinemodulemanagertest.cpp +[ 88%] Built target nblib-util-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/calculator.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-tpr-test.dir/link.d "CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o" "CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-tpr-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 87%] Built target nblib-tpr-test -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +[ 88%] Built target nblib-tpr-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/conversions.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-constraints-test.dir/link.d "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-constraints-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-coupling-test.dir/link.txt --verbose=1 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-basic-test.dir/link.txt --verbose=1 +[ 88%] Built target mdrun-coordination-constraints-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/commandline/tests/cmdlineparser.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/shiftforces.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-basic-test.dir/link.d "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-basic-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 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src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/onlinehelp/tests/helpformat.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -/usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +/usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/depend +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -MF CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/analysisdata/tests/analysisdata.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -/usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/moduletest.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-rotation-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/selection/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/selection-test.dir/link.txt --verbose=1 +[ 88%] Built target mdrun-multisim-replex-test cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/onlinehelp/tests/helpmanager.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-util-test.dir/link.d "CMakeFiles/nblib-util-test.dir/setup.cpp.o" "CMakeFiles/nblib-util-test.dir/traits.cpp.o" "CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-util-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/onlinehelp/tests/helpwritercontext.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-simulator-comparison-test.dir/link.d "CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 87%] Built target nblib-util-test -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/angle.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +/usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -MF CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/analysisdata/tests/analysisdata.cpp +[ 88%] Built target mdrun-simulator-comparison-test cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -MF CMakeFiles/analysisdata-test.dir/arraydata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/analysisdata/tests/arraydata.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-simulator-comparison-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/onlinehelp/tests/helpwritercontext.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/selection-test.dir/link.d "CMakeFiles/selection-test.dir/indexutil.cpp.o" "CMakeFiles/selection-test.dir/nbsearch.cpp.o" "CMakeFiles/selection-test.dir/poscalc.cpp.o" "CMakeFiles/selection-test.dir/selectioncollection.cpp.o" "CMakeFiles/selection-test.dir/selectionoption.cpp.o" "CMakeFiles/selection-test.dir/toputils.cpp.o" "CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/selection-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 87%] Built target selection-test -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-rotation-test.dir/link.d "CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o" "CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-rotation-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +/usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/DependInfo.cmake "--color=" +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxapi-test.dir/link.d "CMakeFiles/gmxapi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o" "CMakeFiles/gmxapi-test.dir/system.cpp.o" "CMakeFiles/gmxapi-test.dir/version.cpp.o" "CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi_d.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-simulator-comparison-test.dir/link.d "CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +/usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/moduletest.cpp +[ 88%] Built target gmxapi-test cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/average.cpp.o -MF CMakeFiles/analysisdata-test.dir/average.cpp.o.d -o CMakeFiles/analysisdata-test.dir/average.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/analysisdata/tests/average.cpp -[ 87%] Built target mdrun-simulator-comparison-test -[ 87%] Built target mdrun-rotation-test cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/histogram.cpp.o -MF CMakeFiles/analysisdata-test.dir/histogram.cpp.o.d -o CMakeFiles/analysisdata-test.dir/histogram.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/analysisdata/tests/histogram.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -MF CMakeFiles/analysisdata-test.dir/lifetime.cpp.o.d -o CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/analysisdata/tests/lifetime.cpp -cd 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/build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o 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../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integrator-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-integrator-test.dir/link.d "CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o" "CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integrator-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 88%] Built target utility-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-rotation-test.dir/link.txt --verbose=1 +[ 88%] Built target nblib-integrator-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/cmdlinerunner.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-rotation-test.dir/link.d "CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o" "CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-rotation-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a 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-I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem 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/build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/surfacearea.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-fep-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrunutility-test.dir/link.d "CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o" "CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o" "CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' [ 88%] Built target mdrunutility-test -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/topologyinformation.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/unionfind.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/select.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-vsites-test.dir/link.d "CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' [ 88%] Built target mdrun-vsites-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/scattering.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/topologyinformation.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/math/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/math-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trajectory.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/unionfind.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-fep-test.dir/link.d "CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o" "CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o" "CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-fep-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 89%] Built target mdrun-fep-test cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrunutility-mpi-test.dir/link.d "CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o" "CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 89%] Built target mdrunutility-mpi-test +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/math-test.dir/link.d "CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o" "CMakeFiles/math-test.dir/boxmatrix.cpp.o" "CMakeFiles/math-test.dir/complex.cpp.o" "CMakeFiles/math-test.dir/coordinatetransformation.cpp.o" "CMakeFiles/math-test.dir/densityfit.cpp.o" "CMakeFiles/math-test.dir/dofit.cpp.o" "CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o" "CMakeFiles/math-test.dir/functions.cpp.o" "CMakeFiles/math-test.dir/gausstransform.cpp.o" "CMakeFiles/math-test.dir/densityfittingforce.cpp.o" "CMakeFiles/math-test.dir/invertmatrix.cpp.o" "CMakeFiles/math-test.dir/matrix.cpp.o" "CMakeFiles/math-test.dir/multidimarray.cpp.o" "CMakeFiles/math-test.dir/neldermead.cpp.o" "CMakeFiles/math-test.dir/optimization.cpp.o" "CMakeFiles/math-test.dir/paddedvector.cpp.o" "CMakeFiles/math-test.dir/vectypes.cpp.o" "CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/math-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 91%] Built target math-test /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/onlinehelp-test.dir/link.d "CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o" "CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/onlinehelp-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 91%] Built target onlinehelp-test -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-mpi-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrunutility-mpi-test.dir/link.d "CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o" "CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +[ 92%] Built target onlinehelp-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/plumed_md-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-fep-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/selection/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/selection-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/plumed_md-test.dir/link.d "CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o" "CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o" "CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/plumed_md-test ../../../../../lib/libtestutils.a ../../../../../lib/libmdrun_test_infrastructure.a -ldl ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 92%] Built target mdrunutility-mpi-test +[ 92%] Built target plumed_md-test +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-fep-test.dir/link.d "CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o" "CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o" "CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-fep-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 93%] Built target mdrun-fep-test +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/selection-test.dir/link.d "CMakeFiles/selection-test.dir/indexutil.cpp.o" "CMakeFiles/selection-test.dir/nbsearch.cpp.o" "CMakeFiles/selection-test.dir/poscalc.cpp.o" "CMakeFiles/selection-test.dir/selectioncollection.cpp.o" "CMakeFiles/selection-test.dir/selectionoption.cpp.o" "CMakeFiles/selection-test.dir/toputils.cpp.o" "CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/selection-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 93%] Built target selection-test cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-pull-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 93%] Built target mdrun-multisim-replex-equivalence-test -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/plumed_md-test.dir/link.txt --verbose=1 +[ 94%] Built target mdrun-multisim-replex-equivalence-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/commandline-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-pull-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-pull-test.dir/link.d "CMakeFiles/mdrun-pull-test.dir/pull.cpp.o" "CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-pull-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 93%] Built target mdrun-pull-test -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/plumed_md-test.dir/link.d "CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o" "CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o" "CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/plumed_md-test ../../../../../lib/libtestutils.a ../../../../../lib/libmdrun_test_infrastructure.a -ldl ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 93%] Built target plumed_md-test -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/commandline-test.dir/link.txt --verbose=1 +[ 94%] Built target mdrun-pull-test /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/commandline-test.dir/link.d "CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o" "CMakeFiles/commandline-test.dir/filenm.cpp.o" "CMakeFiles/commandline-test.dir/pargs.cpp.o" "CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/commandline-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 94%] Built target commandline-test +[ 96%] Built target commandline-test cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-setup-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/analysisdata-test.dir/link.d "CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o" "CMakeFiles/analysisdata-test.dir/arraydata.cpp.o" "CMakeFiles/analysisdata-test.dir/average.cpp.o" "CMakeFiles/analysisdata-test.dir/histogram.cpp.o" "CMakeFiles/analysisdata-test.dir/lifetime.cpp.o" "CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/analysisdata-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 94%] Built target analysisdata-test +[ 96%] Built target analysisdata-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-listed-forces-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-setup-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-listed-forces-test.dir/link.d "CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-listed-forces-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 97%] Built target nblib-listed-forces-test /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-setup-test.dir/link.d "CMakeFiles/nblib-setup-test.dir/box.cpp.o" "CMakeFiles/nblib-setup-test.dir/interactions.cpp.o" "CMakeFiles/nblib-setup-test.dir/particletype.cpp.o" "CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o" "CMakeFiles/nblib-setup-test.dir/molecules.cpp.o" "CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o" "CMakeFiles/nblib-setup-test.dir/topology.cpp.o" "CMakeFiles/nblib-setup-test.dir/virials.cpp.o" "CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-setup-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 96%] Built target nblib-setup-test +[ 98%] Built target nblib-setup-test /usr/bin/make -f api/nblib/CMakeFiles/nblib-tests.dir/build.make api/nblib/CMakeFiles/nblib-tests.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/CMakeFiles/nblib-tests.dir/DependInfo.cmake "--color=" @@ -112499,15 +112586,7 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib-tests.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 96%] Built target nblib-tests -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/math/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/math-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/math-test.dir/link.d "CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o" "CMakeFiles/math-test.dir/boxmatrix.cpp.o" "CMakeFiles/math-test.dir/complex.cpp.o" "CMakeFiles/math-test.dir/coordinatetransformation.cpp.o" "CMakeFiles/math-test.dir/densityfit.cpp.o" "CMakeFiles/math-test.dir/dofit.cpp.o" "CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o" "CMakeFiles/math-test.dir/functions.cpp.o" "CMakeFiles/math-test.dir/gausstransform.cpp.o" "CMakeFiles/math-test.dir/densityfittingforce.cpp.o" "CMakeFiles/math-test.dir/invertmatrix.cpp.o" "CMakeFiles/math-test.dir/matrix.cpp.o" "CMakeFiles/math-test.dir/multidimarray.cpp.o" "CMakeFiles/math-test.dir/neldermead.cpp.o" "CMakeFiles/math-test.dir/optimization.cpp.o" "CMakeFiles/math-test.dir/paddedvector.cpp.o" "CMakeFiles/math-test.dir/vectypes.cpp.o" "CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/math-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 97%] Built target math-test -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-listed-forces-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-listed-forces-test.dir/link.d "CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-listed-forces-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 98%] Built target nblib-listed-forces-test +[ 98%] Built target nblib-tests cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/trajectoryanalysis-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/trajectoryanalysis-test.dir/link.d "CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/trajectoryanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' @@ -112578,7 +112657,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -134811905 +1: Setting the LD random seed to -234883845 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -112603,10 +112682,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 3.790 1.895 200.0 +1: Time: 4.272 2.136 200.0 1: (ns/day) (hour/ns) -1: Performance: 0.267 89.844 -1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (2493 ms) +1: Performance: 0.237 101.275 +1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (2547 ms) 1: [ RUN ] GmxApiTest.RunnerBasicMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -112639,7 +112718,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to 1056898423 +1: Setting the LD random seed to -1083703333 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -112664,10 +112743,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 3.986 1.993 200.0 +1: Time: 4.589 2.294 200.0 1: (ns/day) (hour/ns) -1: Performance: 0.254 94.476 -1: [ OK ] GmxApiTest.RunnerBasicMD (2545 ms) +1: Performance: 0.221 108.770 +1: [ OK ] GmxApiTest.RunnerBasicMD (2702 ms) 1: [ RUN ] GmxApiTest.RunnerReinitialize 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -112704,7 +112783,7 @@ 1: 1: Received the remote INT/TERM signal, stopping within 200 steps 1: -1: Setting the LD random seed to 2134834407 +1: Setting the LD random seed to -268568649 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -112729,9 +112808,9 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 5.097 2.549 200.0 +1: Time: 5.798 2.899 200.0 1: (ns/day) (hour/ns) -1: Performance: 1.390 17.261 +1: Performance: 1.222 19.635 1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 1: Changing nstlist from 10 to 25, rlist from 1.062 to 1.197 @@ -112750,10 +112829,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 2.081 1.041 200.0 +1: Time: 4.021 2.010 200.0 1: (ns/day) (hour/ns) -1: Performance: 3.405 7.049 -1: [ OK ] GmxApiTest.RunnerReinitialize (4155 ms) +1: Performance: 1.763 13.616 +1: [ OK ] GmxApiTest.RunnerReinitialize (5249 ms) 1: [ RUN ] GmxApiTest.RunnerChainedMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -112786,7 +112865,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -1883774978 +1: Setting the LD random seed to 502233532 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -112811,9 +112890,9 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 3.752 1.876 200.0 +1: Time: 5.664 2.832 200.0 1: (ns/day) (hour/ns) -1: Performance: 0.270 88.946 +1: Performance: 0.179 134.256 1: trr version: GMX_trn_file (double precision) 1: 1: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) @@ -112853,11 +112932,11 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 4.069 2.034 200.0 +1: Time: 5.356 2.678 200.0 1: (ns/day) (hour/ns) -1: Performance: 0.249 96.446 +1: Performance: 0.189 126.956 1: -1: [ OK ] GmxApiTest.RunnerChainedMD (4285 ms) +1: [ OK ] GmxApiTest.RunnerChainedMD (6295 ms) 1: [ RUN ] GmxApiTest.Status 1: [ OK ] GmxApiTest.Status (0 ms) 1: [ RUN ] GmxApiTest.ApiRunnerStopSignalClient @@ -112892,7 +112971,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 4 steps, 0.0 ps. -1: Setting the LD random seed to -71434273 +1: Setting the LD random seed to 1062968686 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -112917,9 +112996,9 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 6.493 3.246 200.0 +1: Time: 6.809 3.404 200.0 1: (ns/day) (hour/ns) -1: Performance: 0.260 92.345 +1: Performance: 0.248 96.839 1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 1: Overriding nsteps with value passed on the command line: 4 steps, 0.00781 ps @@ -112938,10 +113017,10 @@ 1: 4 steps, 0.0 ps. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 3.157 1.579 200.0 +1: Time: 4.674 2.337 200.0 1: (ns/day) (hour/ns) -1: Performance: 0.214 112.253 -1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (5363 ms) +1: Performance: 0.144 166.181 +1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (6877 ms) 1: [ RUN ] GmxApiTest.SystemConstruction 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -112960,7 +113039,7 @@ 1: 1: 1: There were 2 NOTEs -1: Setting the LD random seed to -1720304910 +1: Setting the LD random seed to -4465812 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -112981,17 +113060,17 @@ 1: Note that mdrun will redetermine rlist based on the actual pair-list setup 1: 1: This run will generate roughly 0 Mb of data -1: [ OK ] GmxApiTest.SystemConstruction (340 ms) +1: [ OK ] GmxApiTest.SystemConstruction (380 ms) 1: [ RUN ] GmxApiTest.SaneVersionComparisons 1: [ OK ] GmxApiTest.SaneVersionComparisons (0 ms) 1: [ RUN ] GmxApiTest.VersionNamed0_1_Features 1: [ OK ] GmxApiTest.VersionNamed0_1_Features (0 ms) -1: [----------] 9 tests from GmxApiTest (19185 ms total) +1: [----------] 9 tests from GmxApiTest (24053 ms total) 1: 1: [----------] Global test environment tear-down -1: [==========] 9 tests from 1 test suite ran. (19220 ms total) +1: [==========] 9 tests from 1 test suite ran. (24100 ms total) 1: [ PASSED ] 9 tests. - 1/92 Test #1: GmxapiExternalInterfaceTests .............. Passed 19.24 sec + 1/92 Test #1: GmxapiExternalInterfaceTests .............. Passed 24.12 sec test 2 Start 2: GmxapiInternalInterfaceTests @@ -113019,7 +113098,7 @@ 2: 2: 2: There were 2 NOTEs -2: Setting the LD random seed to -741474889 +2: Setting the LD random seed to -88309794 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: @@ -113040,7 +113119,7 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: [ OK ] GmxApiTest.BuildApiWorkflowImpl (411 ms) +2: [ OK ] GmxApiTest.BuildApiWorkflowImpl (486 ms) 2: [ RUN ] GmxApiTest.CreateApiWorkflow 2: Generating 1-4 interactions: fudge = 0.5 2: @@ -113059,7 +113138,7 @@ 2: 2: 2: There were 2 NOTEs -2: Setting the LD random seed to -572531266 +2: Setting the LD random seed to 1054862779 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: @@ -113080,13 +113159,13 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: [ OK ] GmxApiTest.CreateApiWorkflow (305 ms) -2: [----------] 2 tests from GmxApiTest (716 ms total) +2: [ OK ] GmxApiTest.CreateApiWorkflow (759 ms) +2: [----------] 2 tests from GmxApiTest (1246 ms total) 2: 2: [----------] Global test environment tear-down -2: [==========] 2 tests from 1 test suite ran. (752 ms total) +2: [==========] 2 tests from 1 test suite ran. (1281 ms total) 2: [ PASSED ] 2 tests. - 2/92 Test #2: GmxapiInternalInterfaceTests .............. Passed 0.77 sec + 2/92 Test #2: GmxapiInternalInterfaceTests .............. Passed 1.44 sec test 3 Start 3: NbLibListedForcesTests @@ -113112,7 +113191,7 @@ 3: [ OK ] NBlibTest.EndToEndListedComparison (0 ms) 3: [ RUN ] NBlibTest.shiftForcesAreCorrect 3: [ OK ] NBlibTest.shiftForcesAreCorrect (14 ms) -3: [----------] 8 tests from NBlibTest (14 ms total) +3: [----------] 8 tests from NBlibTest (15 ms total) 3: 3: [----------] 1 test from Kernels 3: [ RUN ] Kernels.HarmonicScalarKernelCanCompute @@ -113462,7 +113541,7 @@ 7: [----------] Global test environment tear-down 7: [==========] 57 tests from 3 test suites ran. (2 ms total) 7: [ PASSED ] 57 tests. - 7/92 Test #7: NbLibSetupTests ........................... Passed 0.05 sec + 7/92 Test #7: NbLibSetupTests ........................... Passed 0.12 sec test 8 Start 8: NbLibTprTests @@ -113507,7 +113586,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.SimDBTprIsCreated (8 ms) +8: [ OK ] TprReaderTest.SimDBTprIsCreated (10 ms) 8: [ RUN ] TprReaderTest.Spc2Reads 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests/Testing/Temporary/TprReaderTest_Spc2Reads_input.mdp]: @@ -113553,7 +113632,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.Spc2Reads (8 ms) +8: [ OK ] TprReaderTest.Spc2Reads (130 ms) 8: [ RUN ] TprReaderTest.ArgonImportedDataIsCorrect 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests/Testing/Temporary/TprReaderTest_ArgonImportedDataIsCorrect_input.mdp]: @@ -113589,7 +113668,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (5 ms) +8: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (7 ms) 8: [ RUN ] TprReaderTest.FCfromTprDataWorks 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests/Testing/Temporary/TprReaderTest_FCfromTprDataWorks_input.mdp]: @@ -113625,13 +113704,13 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.FCfromTprDataWorks (6 ms) -8: [----------] 4 tests from TprReaderTest (28 ms total) +8: [ OK ] TprReaderTest.FCfromTprDataWorks (5 ms) +8: [----------] 4 tests from TprReaderTest (153 ms total) 8: 8: [----------] Global test environment tear-down -8: [==========] 4 tests from 1 test suite ran. (56 ms total) +8: [==========] 4 tests from 1 test suite ran. (191 ms total) 8: [ PASSED ] 4 tests. - 8/92 Test #8: NbLibTprTests ............................. Passed 0.07 sec + 8/92 Test #8: NbLibTprTests ............................. Passed 0.20 sec test 9 Start 9: NbLibIntegrationTests @@ -113686,7 +113765,7 @@ 9: [----------] Global test environment tear-down 9: [==========] 20 tests from 1 test suite ran. (5 ms total) 9: [ PASSED ] 20 tests. - 9/92 Test #9: NbLibIntegrationTests ..................... Passed 0.19 sec + 9/92 Test #9: NbLibIntegrationTests ..................... Passed 0.02 sec test 10 Start 10: NbLibIntegratorTests @@ -113815,7 +113894,7 @@ 11: [ RUN ] ReferenceDataTest.HandlesMissingReferenceDataFile 11: [ OK ] ReferenceDataTest.HandlesMissingReferenceDataFile (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesSpecialCharactersInStrings -11: [ OK ] ReferenceDataTest.HandlesSpecialCharactersInStrings (0 ms) +11: [ OK ] ReferenceDataTest.HandlesSpecialCharactersInStrings (45 ms) 11: [ RUN ] ReferenceDataTest.HandlesStringsWithTextAndWhitespace 11: [ OK ] ReferenceDataTest.HandlesStringsWithTextAndWhitespace (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesEmptyStrings @@ -113833,16 +113912,16 @@ 11: [ RUN ] ReferenceDataTest.HandlesReadingValues 11: [ OK ] ReferenceDataTest.HandlesReadingValues (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithoutChanges -11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithoutChanges (81 ms) +11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithoutChanges (138 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithValueChanges -11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithValueChanges (227 ms) +11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithValueChanges (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithTypeChanges -11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithTypeChanges (87 ms) +11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithTypeChanges (99 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges -11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges (140 ms) +11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges (131 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries -11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries (0 ms) -11: [----------] 37 tests from ReferenceDataTest (543 ms total) +11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries (73 ms) +11: [----------] 37 tests from ReferenceDataTest (496 ms total) 11: 11: [----------] 7 tests from FloatingPointDifferenceTest 11: [ RUN ] FloatingPointDifferenceTest.HandlesEqualValues @@ -113884,9 +113963,9 @@ 11: [----------] 4 tests from XvgTests (1 ms total) 11: 11: [----------] Global test environment tear-down -11: [==========] 75 tests from 7 test suites ran. (548 ms total) +11: [==========] 75 tests from 7 test suites ran. (501 ms total) 11: [ PASSED ] 75 tests. -11/92 Test #11: TestUtilsUnitTests ........................ Passed 0.56 sec +11/92 Test #11: TestUtilsUnitTests ........................ Passed 0.51 sec test 12 Start 12: TestUtilsMpiUnitTests @@ -113903,7 +113982,7 @@ 12: [----------] Global test environment tear-down 12: [==========] 1 test from 1 test suite ran. (0 ms total) 12: [ PASSED ] 1 test. -12/92 Test #12: TestUtilsMpiUnitTests ..................... Passed 0.10 sec +12/92 Test #12: TestUtilsMpiUnitTests ..................... Passed 0.01 sec test 13 Start 13: UtilityUnitTests @@ -115126,7 +115205,7 @@ 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/70 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/71 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/71 (0 ms) -15: [----------] 72 tests from NBInteraction/NonbondedFepTest (9 ms total) +15: [----------] 72 tests from NBInteraction/NonbondedFepTest (6 ms total) 15: 15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/0 @@ -115141,12 +115220,12 @@ 15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/4 (0 ms) 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/5 15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/5 (0 ms) -15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (1 ms total) +15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (0 ms total) 15: 15: [----------] Global test environment tear-down -15: [==========] 78 tests from 2 test suites ran. (10 ms total) +15: [==========] 78 tests from 2 test suites ran. (6 ms total) 15: [ PASSED ] 78 tests. -15/92 Test #15: GmxlibTests ............................... Passed 0.13 sec +15/92 Test #15: GmxlibTests ............................... Passed 0.02 sec test 16 Start 16: MdlibUnitTest @@ -115198,10 +115277,10 @@ 16: 16: [----------] 2 tests from PrEbinTest 16: [ RUN ] PrEbinTest.HandlesAverages -16: [ OK ] PrEbinTest.HandlesAverages (123 ms) +16: [ OK ] PrEbinTest.HandlesAverages (0 ms) 16: [ RUN ] PrEbinTest.HandlesEmptyAverages 16: [ OK ] PrEbinTest.HandlesEmptyAverages (0 ms) -16: [----------] 2 tests from PrEbinTest (123 ms total) +16: [----------] 2 tests from PrEbinTest (0 ms total) 16: 16: [----------] 3 tests from EnergyDriftTracker 16: [ RUN ] EnergyDriftTracker.emptyWorks @@ -115343,42 +115422,42 @@ 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/12 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/13 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/13 (0 ms) -16: [----------] 28 tests from WithParameters/ConstraintsTest (13 ms total) +16: [----------] 28 tests from WithParameters/ConstraintsTest (15 ms total) 16: 16: [----------] 11 tests from WithParameters/EnergyOutputTest 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/0 16: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_0.edr as double precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (0 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/1 16: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_1.edr as double precision energy file 16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (0 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/2 16: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_2.edr as double precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (0 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/3 16: [ OK ] WithParameters/EnergyOutputTest.CheckOutput/3 (0 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/4 16: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_4.edr as double precision energy file -16: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (3 ms) +16: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (4 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/5 16: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_5.edr as double precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (0 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/6 16: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_6.edr as double precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (0 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/7 16: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_7.edr as double precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (0 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/8 16: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_8.edr as double precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (0 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/9 16: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_9.edr as double precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (0 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/10 16: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_10.edr as double precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (0 ms) -16: [----------] 11 tests from WithParameters/EnergyOutputTest (12 ms total) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (1 ms) +16: [----------] 11 tests from WithParameters/EnergyOutputTest (16 ms total) 16: 16: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/0 @@ -115546,7 +115625,7 @@ 16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/15 (0 ms) 16: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/16 16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/16 (0 ms) -16: [----------] 17 tests from WithParameters/LangevinTest (1 ms total) +16: [----------] 17 tests from WithParameters/LangevinTest (2 ms total) 16: 16: [----------] 16 tests from WithParameters/LeapFrogTest 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/0 @@ -115560,7 +115639,7 @@ 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/4 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/4 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/5 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (0 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (1 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/6 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (2 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/7 @@ -115581,7 +115660,7 @@ 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/15 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (0 ms) -16: [----------] 16 tests from WithParameters/LeapFrogTest (10 ms total) +16: [----------] 16 tests from WithParameters/LeapFrogTest (12 ms total) 16: 16: [----------] 140 tests from Cubic/ParrRahmTest 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 @@ -115864,7 +115943,7 @@ 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Cubic/ParrRahmTest (8 ms total) +16: [----------] 140 tests from Cubic/ParrRahmTest (11 ms total) 16: 16: [----------] 140 tests from Rectilinear/ParrRahmTest 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 @@ -116147,7 +116226,7 @@ 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Rectilinear/ParrRahmTest (10 ms total) +16: [----------] 140 tests from Rectilinear/ParrRahmTest (11 ms total) 16: 16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__100 @@ -116430,7 +116509,7 @@ 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (9 ms total) +16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (11 ms total) 16: 16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 @@ -116713,7 +116792,7 @@ 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (10 ms total) +16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (11 ms total) 16: 16: [----------] 140 tests from TruncOct/ParrRahmTest 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 @@ -116996,7 +117075,7 @@ 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from TruncOct/ParrRahmTest (7 ms total) +16: [----------] 140 tests from TruncOct/ParrRahmTest (11 ms total) 16: 16: [----------] 140 tests from Other/ParrRahmTest 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 @@ -117279,7 +117358,7 @@ 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Other/ParrRahmTest (7 ms total) +16: [----------] 140 tests from Other/ParrRahmTest (8 ms total) 16: 16: [----------] 13 tests from WithParameters/SettleTest 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/0 @@ -117299,7 +117378,7 @@ 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/7 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/7 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/8 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/8 (0 ms) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/8 (1 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/9 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/9 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/10 @@ -117307,11 +117386,11 @@ 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/11 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/12 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (0 ms) -16: [----------] 13 tests from WithParameters/SettleTest (5 ms total) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (1 ms) +16: [----------] 13 tests from WithParameters/SettleTest (8 ms total) 16: 16: [----------] Global test environment tear-down -16: [==========] 1032 tests from 27 test suites ran. (224 ms total) +16: [==========] 1032 tests from 27 test suites ran. (125 ms total) 16: [ PASSED ] 1032 tests. 16/92 Test #16: MdlibUnitTest ............................. Passed 0.43 sec test 17 @@ -117350,7 +117429,7 @@ 17: 17: [----------] 2 tests from BiasFepLambdaStateTest 17: [ RUN ] BiasFepLambdaStateTest.DetectsCovering -17: [ OK ] BiasFepLambdaStateTest.DetectsCovering (2 ms) +17: [ OK ] BiasFepLambdaStateTest.DetectsCovering (1 ms) 17: [ RUN ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy 17: [ OK ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy (0 ms) 17: [----------] 2 tests from BiasFepLambdaStateTest (2 ms total) @@ -117388,14 +117467,14 @@ 17: 17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (4 ms) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (3 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (3 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (3 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (4 ms) -17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (17 ms total) +17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (16 ms total) 17: 17: [----------] 3 tests from WithParameters/FrictionMetricTest 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/0 @@ -117407,9 +117486,9 @@ 17: [----------] 3 tests from WithParameters/FrictionMetricTest (13 ms total) 17: 17: [----------] Global test environment tear-down -17: [==========] 27 tests from 10 test suites ran. (43 ms total) +17: [==========] 27 tests from 10 test suites ran. (41 ms total) 17: [ PASSED ] 27 tests. -17/92 Test #17: AwhTest ................................... Passed 0.06 sec +17/92 Test #17: AwhTest ................................... Passed 0.21 sec test 18 Start 18: DensityFittingAppliedForcesUnitTest @@ -117514,7 +117593,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) -19: Setting the LD random seed to -10617553 +19: Setting the LD random seed to 2147450875 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -117552,7 +117631,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) -19: Setting the LD random seed to -1149456433 +19: Setting the LD random seed to -4770053 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -117565,7 +117644,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (137 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (77 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.mdp]: @@ -117590,7 +117669,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) -19: Setting the LD random seed to -3431507 +19: Setting the LD random seed to -975839409 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -117603,7 +117682,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (68 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (520 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.mdp]: @@ -117628,7 +117707,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) -19: Setting the LD random seed to -672677957 +19: Setting the LD random seed to -578839129 19: 19: Generated 2145 of the 2145 non-bonded parameter combinations 19: @@ -117650,7 +117729,7 @@ 19: Note that mdrun will redetermine rlist based on the actual pair-list setup 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (128 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (255 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.mdp]: @@ -117686,7 +117765,7 @@ 19: There were 5 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) -19: Setting the LD random seed to -59984209 +19: Setting the LD random seed to 954972399 19: 19: Generated 2145 of the 2145 non-bonded parameter combinations 19: @@ -117710,7 +117789,7 @@ 19: Note that mdrun will redetermine rlist based on the actual pair-list setup 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (556 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (655 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.RemovingQMVsites 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.mdp]: @@ -117734,7 +117813,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) -19: Setting the LD random seed to -604262401 +19: Setting the LD random seed to -272925974 19: 19: Generated 3 of the 6 non-bonded parameter combinations 19: @@ -117748,8 +117827,8 @@ 19: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (381 ms) -19: [----------] 7 tests from QMMMTopologyPreprocessorTest (1275 ms total) +19: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (131 ms) +19: [----------] 7 tests from QMMMTopologyPreprocessorTest (1645 ms total) 19: 19: [----------] 9 tests from QMMMOptionsTest 19: [ RUN ] QMMMOptionsTest.DefaultParameters @@ -117783,9 +117862,9 @@ 19: [----------] 1 test from QMMMTest (0 ms total) 19: 19: [----------] Global test environment tear-down -19: [==========] 21 tests from 5 test suites ran. (1278 ms total) +19: [==========] 21 tests from 5 test suites ran. (1648 ms total) 19: [ PASSED ] 21 tests. -19/92 Test #19: QMMMAppliedForcesUnitTest ................. Passed 1.71 sec +19/92 Test #19: QMMMAppliedForcesUnitTest ................. Passed 1.80 sec test 20 Start 20: ColvarsAppliedForcesUnitTest @@ -117832,7 +117911,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) -20: Setting the LD random seed to -562045989 +20: Setting the LD random seed to -940579086 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -117845,10 +117924,10 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (5 ms) +20: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (200 ms) 20: [ RUN ] ColvarsOptionsTest.RetrieveEdrFilename 20: [ OK ] ColvarsOptionsTest.RetrieveEdrFilename (0 ms) -20: [----------] 6 tests from ColvarsOptionsTest (5 ms total) +20: [----------] 6 tests from ColvarsOptionsTest (200 ms total) 20: 20: [----------] 4 tests from ColvarsPreProcessorTest 20: [ RUN ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess @@ -117875,7 +117954,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) -20: Setting the LD random seed to -269811713 +20: Setting the LD random seed to -201523385 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -117888,7 +117967,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (228 ms) +20: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (176 ms) 20: [ RUN ] ColvarsPreProcessorTest.CheckValuesFourWaters 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.mdp]: @@ -117913,7 +117992,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) -20: Setting the LD random seed to -1112155111 +20: Setting the LD random seed to -2625547 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -117926,7 +118005,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (44 ms) +20: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (300 ms) 20: [ RUN ] ColvarsPreProcessorTest.CheckNestedInputFiles 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.mdp]: @@ -117951,7 +118030,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) -20: Setting the LD random seed to -37749332 +20: Setting the LD random seed to -671222309 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -117964,7 +118043,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (419 ms) +20: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (69 ms) 20: [ RUN ] ColvarsPreProcessorTest.WrongColvarsInput 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.mdp]: @@ -117989,7 +118068,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) -20: Setting the LD random seed to -336068837 +20: Setting the LD random seed to -51229398 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -118002,8 +118081,8 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (67 ms) -20: [----------] 4 tests from ColvarsPreProcessorTest (760 ms total) +20: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (71 ms) +20: [----------] 4 tests from ColvarsPreProcessorTest (617 ms total) 20: 20: [----------] 5 tests from ColvarsForceProviderTest 20: [ RUN ] ColvarsForceProviderTest.CanConstructOrNot @@ -118032,7 +118111,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) -20: Setting the LD random seed to -2063750687 +20: Setting the LD random seed to -10487817 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -118045,7 +118124,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.SimpleInputs (215 ms) +20: [ OK ] ColvarsForceProviderTest.SimpleInputs (56 ms) 20: [ RUN ] ColvarsForceProviderTest.WrongColvarsInput 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.mdp]: @@ -118070,7 +118149,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) -20: Setting the LD random seed to 2147434387 +20: Setting the LD random seed to -1083442203 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -118083,7 +118162,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (313 ms) +20: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (364 ms) 20: [ RUN ] ColvarsForceProviderTest.CalculateForces4water 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.mdp]: @@ -118108,7 +118187,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) -20: Setting the LD random seed to 803204855 +20: Setting the LD random seed to -268616733 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -118121,7 +118200,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.CalculateForces4water (74 ms) +20: [ OK ] ColvarsForceProviderTest.CalculateForces4water (245 ms) 20: [ RUN ] ColvarsForceProviderTest.CalculateForcesAlanine 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.mdp]: @@ -118146,7 +118225,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) -20: Setting the LD random seed to 1035390685 +20: Setting the LD random seed to -561512581 20: 20: Generated 2211 of the 2211 non-bonded parameter combinations 20: @@ -118168,13 +118247,13 @@ 20: Note that mdrun will redetermine rlist based on the actual pair-list setup 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (194 ms) -20: [----------] 5 tests from ColvarsForceProviderTest (798 ms total) +20: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (257 ms) +20: [----------] 5 tests from ColvarsForceProviderTest (924 ms total) 20: 20: [----------] Global test environment tear-down -20: [==========] 16 tests from 4 test suites ran. (1565 ms total) +20: [==========] 16 tests from 4 test suites ran. (1743 ms total) 20: [ PASSED ] 16 tests. -20/92 Test #20: ColvarsAppliedForcesUnitTest .............. Passed 1.58 sec +20/92 Test #20: ColvarsAppliedForcesUnitTest .............. Passed 1.76 sec test 21 Start 21: PlumedAppliedForcesUnitTests @@ -118324,7 +118403,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_spc_and_methane.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 21: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_spc_and_methane.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) -21: Setting the LD random seed to -1086783553 +21: Setting the LD random seed to -135153961 21: 21: Generated 10 of the 10 non-bonded parameter combinations 21: @@ -118337,7 +118416,7 @@ 21: There are: 4 Water residues 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to -308507810 +21: Setting the LD random seed to -140783717 21: 21: Generated 3 of the 3 non-bonded parameter combinations 21: @@ -118357,7 +118436,7 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to -554246146 +21: Setting the LD random seed to -1091571713 21: 21: Generated 1 of the 1 non-bonded parameter combinations 21: @@ -118377,7 +118456,7 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to -134842563 +21: Setting the LD random seed to -244843121 21: 21: Generated 1 of the 1 non-bonded parameter combinations 21: @@ -118395,7 +118474,7 @@ 21: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to -1086345857 +21: Setting the LD random seed to 1605598833 21: 21: Generated 1 of the 1 non-bonded parameter combinations 21: @@ -118407,7 +118486,7 @@ 21: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to 922670847 +21: Setting the LD random seed to -277872709 21: 21: Generated 331705 of the 331705 non-bonded parameter combinations 21: @@ -118432,13 +118511,13 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] PlumedOptionsTest.setTopology (1450 ms) -21: [----------] 8 tests from PlumedOptionsTest (1451 ms total) +21: [ OK ] PlumedOptionsTest.setTopology (981 ms) +21: [----------] 8 tests from PlumedOptionsTest (981 ms total) 21: 21: [----------] Global test environment tear-down -21: [==========] 8 tests from 1 test suite ran. (1451 ms total) +21: [==========] 8 tests from 1 test suite ran. (981 ms total) 21: [ PASSED ] 8 tests. -21/92 Test #21: PlumedAppliedForcesUnitTests .............. Passed 1.47 sec +21/92 Test #21: PlumedAppliedForcesUnitTests .............. Passed 1.00 sec test 22 Start 22: PlumedMDTests @@ -118459,12 +118538,12 @@ 22: [----------] 2 tests from SimplePlumedMD/PlumedRun (0 ms total) 22: 22: [----------] Global test environment tear-down -22: [==========] 2 tests from 1 test suite ran. (30 ms total) +22: [==========] 2 tests from 1 test suite ran. (47 ms total) 22: [ PASSED ] 0 tests. 22: [ SKIPPED ] 2 tests, listed below: 22: [ SKIPPED ] SimplePlumedMD/PlumedRun.PlumedSees/0 22: [ SKIPPED ] SimplePlumedMD/PlumedRun.PlumedDoes/0 -22/92 Test #22: PlumedMDTests ............................. Passed 0.04 sec +22/92 Test #22: PlumedMDTests ............................. Passed 0.20 sec test 23 Start 23: NNPotAppliedForcesUnitTest @@ -118518,7 +118597,7 @@ 23: There were 3 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersFirstInQMRegion_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 23: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersFirstInQMRegion_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) -23: Setting the LD random seed to 1475471356 +23: Setting the LD random seed to -1133117718 23: 23: Generated 10 of the 10 non-bonded parameter combinations 23: @@ -118531,7 +118610,7 @@ 23: There are: 4 Water residues 23: 23: This run will generate roughly 0 Mb of data -23: [ OK ] NNPotTopologyPreprocessorTest.FourWatersFirstInQMRegion (239 ms) +23: [ OK ] NNPotTopologyPreprocessorTest.FourWatersFirstInQMRegion (46 ms) 23: [ RUN ] NNPotTopologyPreprocessorTest.FourWatersSecondAndFourthInQMRegion 23: 23: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.mdp]: @@ -118556,7 +118635,7 @@ 23: There were 3 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 23: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) -23: Setting the LD random seed to -68445826 +23: Setting the LD random seed to -86123653 23: 23: Generated 10 of the 10 non-bonded parameter combinations 23: @@ -118569,7 +118648,7 @@ 23: There are: 4 Water residues 23: 23: This run will generate roughly 0 Mb of data -23: [ OK ] NNPotTopologyPreprocessorTest.FourWatersSecondAndFourthInQMRegion (41 ms) +23: [ OK ] NNPotTopologyPreprocessorTest.FourWatersSecondAndFourthInQMRegion (158 ms) 23: [ RUN ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints 23: 23: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.mdp]: @@ -118594,7 +118673,7 @@ 23: There were 3 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 23: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) -23: Setting the LD random seed to -405143574 +23: Setting the LD random seed to 2012127039 23: 23: Generated 2145 of the 2145 non-bonded parameter combinations 23: @@ -118616,7 +118695,7 @@ 23: Note that mdrun will redetermine rlist based on the actual pair-list setup 23: 23: This run will generate roughly 0 Mb of data -23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints (561 ms) +23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints (100 ms) 23: [ RUN ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints 23: 23: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.mdp]: @@ -118652,7 +118731,7 @@ 23: There were 5 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 23: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) -23: Setting the LD random seed to -1074528257 +23: Setting the LD random seed to 1858050525 23: 23: Generated 2145 of the 2145 non-bonded parameter combinations 23: @@ -118676,8 +118755,8 @@ 23: Note that mdrun will redetermine rlist based on the actual pair-list setup 23: 23: This run will generate roughly 0 Mb of data -23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints (460 ms) -23: [----------] 5 tests from NNPotTopologyPreprocessorTest (1302 ms total) +23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints (208 ms) +23: [----------] 5 tests from NNPotTopologyPreprocessorTest (514 ms total) 23: 23: [----------] 1 test from NNPotForceProviderTest 23: [ RUN ] NNPotForceProviderTest.CanConstruct @@ -118685,9 +118764,9 @@ 23: [----------] 1 test from NNPotForceProviderTest (0 ms total) 23: 23: [----------] Global test environment tear-down -23: [==========] 12 tests from 4 test suites ran. (1303 ms total) +23: [==========] 12 tests from 4 test suites ran. (515 ms total) 23: [ PASSED ] 12 tests. -23/92 Test #23: NNPotAppliedForcesUnitTest ................ Passed 1.34 sec +23/92 Test #23: NNPotAppliedForcesUnitTest ................ Passed 0.56 sec test 24 Start 24: AppliedForcesUnitTest @@ -118766,7 +118845,7 @@ 25: [ OK ] Bond/ListedForcesTest.Ifunc/22 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/23 25: [ OK ] Bond/ListedForcesTest.Ifunc/23 (0 ms) -25: [----------] 24 tests from Bond/ListedForcesTest (4 ms total) +25: [----------] 24 tests from Bond/ListedForcesTest (3 ms total) 25: 25: [----------] 33 tests from Angle/ListedForcesTest 25: [ RUN ] Angle/ListedForcesTest.Ifunc/0 @@ -118835,7 +118914,7 @@ 25: [ OK ] Angle/ListedForcesTest.Ifunc/31 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/32 25: [ OK ] Angle/ListedForcesTest.Ifunc/32 (0 ms) -25: [----------] 33 tests from Angle/ListedForcesTest (6 ms total) +25: [----------] 33 tests from Angle/ListedForcesTest (5 ms total) 25: 25: [----------] 18 tests from Dihedral/ListedForcesTest 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/0 @@ -118985,7 +119064,7 @@ 25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/10 (0 ms) 25: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/11 25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/11 (0 ms) -25: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (2 ms total) +25: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (1 ms total) 25: 25: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest 25: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/0 @@ -119006,10 +119085,10 @@ 25: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/7 (0 ms) 25: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8 25: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8 (0 ms) -25: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (1 ms total) +25: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (0 ms total) 25: 25: [----------] Global test environment tear-down -25: [==========] 132 tests from 9 test suites ran. (24 ms total) +25: [==========] 132 tests from 9 test suites ran. (20 ms total) 25: [ PASSED ] 132 tests. 25/92 Test #25: ListedForcesTest .......................... Passed 0.04 sec test 26 @@ -119107,7 +119186,7 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch @@ -119117,7 +119196,7 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom @@ -119301,7 +119380,7 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwForceSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch @@ -119315,7 +119394,7 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel @@ -119347,17 +119426,17 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom @@ -119683,7 +119762,7 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom @@ -119691,21 +119770,21 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombLB (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwForceSwitch @@ -119717,7 +119796,7 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom @@ -119735,13 +119814,13 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwForceSwitch @@ -119753,7 +119832,7 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom @@ -119779,17 +119858,17 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom @@ -119803,13 +119882,13 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone @@ -119823,9 +119902,9 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom @@ -120192,10 +120271,10 @@ 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (0 ms) -26: [----------] 360 tests from Combinations/NbnxmKernelTest (412 ms total) +26: [----------] 360 tests from Combinations/NbnxmKernelTest (403 ms total) 26: 26: [----------] Global test environment tear-down -26: [==========] 383 tests from 4 test suites ran. (413 ms total) +26: [==========] 383 tests from 4 test suites ran. (404 ms total) 26: [ PASSED ] 185 tests. 26: [ SKIPPED ] 198 tests, listed below: 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom @@ -120396,7 +120475,7 @@ 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom -26/92 Test #26: NbnxmTests ................................ Passed 0.44 sec +26/92 Test #26: NbnxmTests ................................ Passed 0.43 sec test 27 Start 27: NbnxmGpuTests @@ -120406,7 +120485,7 @@ 27: [==========] Running 0 tests from 0 test suites. 27: [==========] 0 tests from 0 test suites ran. (0 ms total) 27: [ PASSED ] 0 tests. -27/92 Test #27: NbnxmGpuTests ............................. Passed 0.04 sec +27/92 Test #27: NbnxmGpuTests ............................. Passed 0.05 sec test 28 Start 28: CommandLineUnitTests @@ -120439,7 +120518,7 @@ 28: [ OK ] CommandLineHelpWriterTest.HandlesHelpText (0 ms) 28: [ RUN ] CommandLineHelpWriterTest.HandlesKnownIssues 28: [ OK ] CommandLineHelpWriterTest.HandlesKnownIssues (0 ms) -28: [----------] 7 tests from CommandLineHelpWriterTest (1 ms total) +28: [----------] 7 tests from CommandLineHelpWriterTest (0 ms total) 28: 28: [----------] 6 tests from CommandLineModuleManagerTest 28: [ RUN ] CommandLineModuleManagerTest.RunsModule @@ -120495,10 +120574,10 @@ 28: [ RUN ] CommandLineProgramContextTest.FindsBinaryFromCurrentDirectory 28: [ OK ] CommandLineProgramContextTest.FindsBinaryFromCurrentDirectory (0 ms) 28: [ RUN ] CommandLineProgramContextTest.FindsBinaryFromAbsoluteSymLink -28: [ OK ] CommandLineProgramContextTest.FindsBinaryFromAbsoluteSymLink (157 ms) +28: [ OK ] CommandLineProgramContextTest.FindsBinaryFromAbsoluteSymLink (0 ms) 28: [ RUN ] CommandLineProgramContextTest.FindsBinaryFromRelativeSymLink 28: [ OK ] CommandLineProgramContextTest.FindsBinaryFromRelativeSymLink (0 ms) -28: [----------] 6 tests from CommandLineProgramContextTest (157 ms total) +28: [----------] 6 tests from CommandLineProgramContextTest (0 ms total) 28: 28: [----------] 3 tests from OutputNamesTest 28: [ RUN ] OutputNamesTest.CanBeSuffixed @@ -120545,22 +120624,22 @@ 28: [ RUN ] ParseCommonArgsTest.AcceptsNonExistentInputFilesIfSpecified 28: [ OK ] ParseCommonArgsTest.AcceptsNonExistentInputFilesIfSpecified (0 ms) 28: [ RUN ] ParseCommonArgsTest.HandlesCompressedFiles -28: [ OK ] ParseCommonArgsTest.HandlesCompressedFiles (61 ms) +28: [ OK ] ParseCommonArgsTest.HandlesCompressedFiles (0 ms) 28: [ RUN ] ParseCommonArgsTest.AcceptsUnknownTrajectoryExtension 28: Value is /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary/ParseCommonArgsTest_AcceptsUnknownTrajectoryExtension.foo 28: [ OK ] ParseCommonArgsTest.AcceptsUnknownTrajectoryExtension (0 ms) 28: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFile 28: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFile (0 ms) 28: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName -28: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (79 ms) +28: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (185 ms) 28: [ RUN ] ParseCommonArgsTest.CanKeepUnknownArgs 28: [ OK ] ParseCommonArgsTest.CanKeepUnknownArgs (0 ms) -28: [----------] 22 tests from ParseCommonArgsTest (143 ms total) +28: [----------] 22 tests from ParseCommonArgsTest (186 ms total) 28: 28: [----------] Global test environment tear-down -28: [==========] 60 tests from 7 test suites ran. (305 ms total) +28: [==========] 60 tests from 7 test suites ran. (189 ms total) 28: [ PASSED ] 60 tests. -28/92 Test #28: CommandLineUnitTests ...................... Passed 0.32 sec +28/92 Test #28: CommandLineUnitTests ...................... Passed 0.20 sec test 29 Start 29: DomDecTests @@ -120619,7 +120698,7 @@ 30: [----------] Global test environment tear-down 30: [==========] 4 tests from 1 test suite ran. (1 ms total) 30: [ PASSED ] 4 tests. -30/92 Test #30: DomDecMpiTests ............................ Passed 0.05 sec +30/92 Test #30: DomDecMpiTests ............................ Passed 0.06 sec test 31 Start 31: EwaldUnitTests @@ -120645,7 +120724,7 @@ 31: 31: [----------] 108 tests from Pme_SplineAndSpreadTest 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_fused spline and spread @@ -120657,11 +120736,11 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread @@ -120675,9 +120754,9 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline @@ -120697,7 +120776,7 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spread @@ -120713,9 +120792,9 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spread @@ -120729,11 +120808,11 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (3 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (3 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spread @@ -120745,13 +120824,13 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (2 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (3 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (3 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spread @@ -120765,11 +120844,11 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spread @@ -120783,9 +120862,9 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline @@ -120857,10 +120936,10 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (2 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) -31: [----------] 108 tests from Pme_SplineAndSpreadTest (92 ms total) +31: [----------] 108 tests from Pme_SplineAndSpreadTest (126 ms total) 31: 31: [----------] 64 tests from Pme_SolveTest 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -121119,7 +121198,7 @@ 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) -31: [----------] 64 tests from Pme_SolveTest (15 ms total) +31: [----------] 64 tests from Pme_SolveTest (17 ms total) 31: 31: [----------] 32 tests from PmeDiffEwaldQ_SolveTest 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -121250,7 +121329,7 @@ 31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) -31: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (6 ms total) +31: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (4 ms total) 31: 31: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ @@ -121381,7 +121460,7 @@ 31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) -31: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (9 ms total) +31: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (7 ms total) 31: 31: [----------] 64 tests from PmeDiffEps_SolveTest 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -121573,7 +121652,7 @@ 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (1 ms) +31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -121640,7 +121719,7 @@ 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) -31: [----------] 64 tests from PmeDiffEps_SolveTest (14 ms total) +31: [----------] 64 tests from PmeDiffEps_SolveTest (13 ms total) 31: 31: [----------] 72 tests from Pme_GatherTest 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_1_atom @@ -121787,7 +121866,7 @@ 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) -31: [----------] 72 tests from Pme_GatherTest (20 ms total) +31: [----------] 72 tests from Pme_GatherTest (16 ms total) 31: 31: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest 31: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0 @@ -121808,13 +121887,13 @@ 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (2 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (2 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (3 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (2 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (3 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (2 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (3 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (3 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 @@ -121822,11 +121901,11 @@ 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (3 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (1 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (3 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (3 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (3 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (5 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 @@ -121834,7 +121913,7 @@ 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 (3 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 (0 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 (3 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (3 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 @@ -121844,17 +121923,17 @@ 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (3 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (3 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (1 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (3 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (3 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (2 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (1 ms) -31: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (77 ms total) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (0 ms) +31: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (75 ms total) 31: 31: [----------] Global test environment tear-down -31: [==========] 407 tests from 9 test suites ran. (238 ms total) +31: [==========] 407 tests from 9 test suites ran. (264 ms total) 31: [ PASSED ] 311 tests. 31: [ SKIPPED ] 96 tests, listed below: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -121953,7 +122032,7 @@ 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy -31/92 Test #31: EwaldUnitTests ............................ Passed 0.35 sec +31/92 Test #31: EwaldUnitTests ............................ Passed 0.34 sec test 32 Start 32: FFTUnitTests @@ -121964,15 +122043,15 @@ 32: [----------] Global test environment set-up. 32: [----------] 2 tests from ManyFFTTest 32: [ RUN ] ManyFFTTest.Complex1DLength48Multi5Test -32: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (6 ms) +32: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (9 ms) 32: [ RUN ] ManyFFTTest.Real1DLength48Multi5Test -32: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (11 ms) -32: [----------] 2 tests from ManyFFTTest (17 ms total) +32: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (18 ms) +32: [----------] 2 tests from ManyFFTTest (28 ms total) 32: 32: [----------] 1 test from FFTTest 32: [ RUN ] FFTTest.Real2DLength18_15Test -32: [ OK ] FFTTest.Real2DLength18_15Test (3 ms) -32: [----------] 1 test from FFTTest (3 ms total) +32: [ OK ] FFTTest.Real2DLength18_15Test (4 ms) +32: [----------] 1 test from FFTTest (4 ms total) 32: 32: [----------] 10 tests from 7_8_25_36_60/FFTTest1D 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/0 @@ -122005,9 +122084,9 @@ 32: [----------] 2 tests from Works/ParameterizedFFTTest3D (2 ms total) 32: 32: [----------] Global test environment tear-down -32: [==========] 15 tests from 4 test suites ran. (48 ms total) +32: [==========] 15 tests from 4 test suites ran. (60 ms total) 32: [ PASSED ] 15 tests. -32/92 Test #32: FFTUnitTests .............................. Passed 0.17 sec +32/92 Test #32: FFTUnitTests .............................. Passed 0.14 sec test 33 Start 33: GpuUtilsUnitTests @@ -122219,7 +122298,7 @@ 33: [----------] Global test environment tear-down 33: [==========] 67 tests from 22 test suites ran. (1 ms total) 33: [ PASSED ] 67 tests. -33/92 Test #33: GpuUtilsUnitTests ......................... Passed 0.19 sec +33/92 Test #33: GpuUtilsUnitTests ......................... Passed 0.12 sec test 34 Start 34: HardwareUnitTests @@ -122230,19 +122309,19 @@ 34: [----------] Global test environment set-up. 34: [----------] 1 test from CpuInfoTest 34: [ RUN ] CpuInfoTest.SupportLevel -34: [ OK ] CpuInfoTest.SupportLevel (4 ms) -34: [----------] 1 test from CpuInfoTest (4 ms total) +34: [ OK ] CpuInfoTest.SupportLevel (20 ms) +34: [----------] 1 test from CpuInfoTest (20 ms total) 34: 34: [----------] 4 tests from HardwareTopologyTest 34: [ RUN ] HardwareTopologyTest.Execute -34: [ OK ] HardwareTopologyTest.Execute (22 ms) +34: [ OK ] HardwareTopologyTest.Execute (27 ms) 34: [ RUN ] HardwareTopologyTest.HwlocExecute -34: [ OK ] HardwareTopologyTest.HwlocExecute (22 ms) +34: [ OK ] HardwareTopologyTest.HwlocExecute (20 ms) 34: [ RUN ] HardwareTopologyTest.ProcessorSelfconsistency -34: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (20 ms) +34: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (23 ms) 34: [ RUN ] HardwareTopologyTest.NumaCacheSelfconsistency -34: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (15 ms) -34: [----------] 4 tests from HardwareTopologyTest (80 ms total) +34: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (23 ms) +34: [----------] 4 tests from HardwareTopologyTest (95 ms total) 34: 34: [----------] 1 test from DevicesManagerTest 34: [ RUN ] DevicesManagerTest.Serialization @@ -122257,7 +122336,7 @@ 34: 34: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest 34: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 -34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) +34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) 34: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 34: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2 @@ -122266,11 +122345,11 @@ 34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 34: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -34: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (2 ms total) +34: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (3 ms total) 34: 34: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest 34: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 -34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) +34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) 34: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 34: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 @@ -122290,8 +122369,8 @@ 34: 34: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest 34: [ RUN ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -34: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (0 ms) -34: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (0 ms total) +34: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) +34: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (1 ms total) 34: 34: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest 34: [ RUN ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 @@ -122304,12 +122383,12 @@ 34: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (2 ms total) 34: 34: [----------] Global test environment tear-down -34: [==========] 22 tests from 10 test suites ran. (96 ms total) +34: [==========] 22 tests from 10 test suites ran. (128 ms total) 34: [ PASSED ] 22 tests. 34: 34: YOU HAVE 1 DISABLED TEST 34: -34/92 Test #34: HardwareUnitTests ......................... Passed 0.15 sec +34/92 Test #34: HardwareUnitTests ......................... Passed 0.22 sec test 35 Start 35: MathUnitTests @@ -122429,7 +122508,7 @@ 35: [ RUN ] DensitySimilarityTest.CrossCorrelationIsOne 35: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (16 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated -35: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (15 ms) +35: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (16 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated 35: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (1 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect @@ -122438,7 +122517,7 @@ 35: [ OK ] DensitySimilarityTest.NormalizationCorrect (0 ms) 35: [ RUN ] DensitySimilarityTest.NormalizationAllNonPositive 35: [ OK ] DensitySimilarityTest.NormalizationAllNonPositive (0 ms) -35: [----------] 14 tests from DensitySimilarityTest (33 ms total) +35: [----------] 14 tests from DensitySimilarityTest (35 ms total) 35: 35: [----------] 6 tests from StructureSimilarityTest 35: [ RUN ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD @@ -123098,9 +123177,9 @@ 35: [----------] 41 tests from RVecTest (0 ms total) 35: 35: [----------] Global test environment tear-down -35: [==========] 328 tests from 41 test suites ran. (38 ms total) +35: [==========] 328 tests from 41 test suites ran. (40 ms total) 35: [ PASSED ] 328 tests. -35/92 Test #35: MathUnitTests ............................. Passed 0.14 sec +35/92 Test #35: MathUnitTests ............................. Passed 0.06 sec test 36 Start 36: MdrunUtilityUnitTests @@ -123188,7 +123267,7 @@ 37: 37: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly -37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly (1 ms) +37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly (0 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly 37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly (0 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain @@ -123336,10 +123415,10 @@ 39: 39: [----------] 2 tests from CheckpointDataTest 39: [ RUN ] CheckpointDataTest.SingleDataTest -39: [ OK ] CheckpointDataTest.SingleDataTest (1355 ms) +39: [ OK ] CheckpointDataTest.SingleDataTest (1844 ms) 39: [ RUN ] CheckpointDataTest.MultiDataTest -39: [ OK ] CheckpointDataTest.MultiDataTest (11477 ms) -39: [----------] 2 tests from CheckpointDataTest (12832 ms total) +39: [ OK ] CheckpointDataTest.MultiDataTest (11169 ms) +39: [----------] 2 tests from CheckpointDataTest (13014 ms total) 39: 39: [----------] 7 tests from ForceBuffers 39: [ RUN ] ForceBuffers.ConstructsUnpinned @@ -123528,9 +123607,9 @@ 39: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest (0 ms total) 39: 39: [----------] Global test environment tear-down -39: [==========] 97 tests from 7 test suites ran. (12834 ms total) +39: [==========] 97 tests from 7 test suites ran. (13016 ms total) 39: [ PASSED ] 97 tests. -39/92 Test #39: MdtypesUnitTest ........................... Passed 12.85 sec +39/92 Test #39: MdtypesUnitTest ........................... Passed 13.03 sec test 40 Start 40: OnlineHelpUnitTests @@ -123598,7 +123677,7 @@ 40: [----------] Global test environment tear-down 40: [==========] 22 tests from 4 test suites ran. (2 ms total) 40: [ PASSED ] 22 tests. -40/92 Test #40: OnlineHelpUnitTests ....................... Passed 0.13 sec +40/92 Test #40: OnlineHelpUnitTests ....................... Passed 0.02 sec test 41 Start 41: OptionsUnitTests @@ -123874,7 +123953,7 @@ 41: [ RUN ] TreeValueSupportTest.SupportsIntegerOption 41: [ OK ] TreeValueSupportTest.SupportsIntegerOption (0 ms) 41: [ RUN ] TreeValueSupportTest.SupportsInt64Option -41: [ OK ] TreeValueSupportTest.SupportsInt64Option (0 ms) +41: [ OK ] TreeValueSupportTest.SupportsInt64Option (2 ms) 41: [ RUN ] TreeValueSupportTest.SupportsStringOption 41: [ OK ] TreeValueSupportTest.SupportsStringOption (0 ms) 41: [ RUN ] TreeValueSupportTest.SupportsFloatOption @@ -123883,12 +123962,12 @@ 41: [ OK ] TreeValueSupportTest.SupportsDoubleOption (0 ms) 41: [ RUN ] TreeValueSupportTest.SupportsEnumOption 41: [ OK ] TreeValueSupportTest.SupportsEnumOption (0 ms) -41: [----------] 7 tests from TreeValueSupportTest (0 ms total) +41: [----------] 7 tests from TreeValueSupportTest (3 ms total) 41: 41: [----------] Global test environment tear-down -41: [==========] 112 tests from 18 test suites ran. (3 ms total) +41: [==========] 112 tests from 18 test suites ran. (6 ms total) 41: [ PASSED ] 112 tests. -41/92 Test #41: OptionsUnitTests .......................... Passed 0.02 sec +41/92 Test #41: OptionsUnitTests .......................... Passed 0.04 sec test 42 Start 42: PbcutilUnitTest @@ -123984,12 +124063,12 @@ 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/25 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 (0 ms) -42: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (6 ms total) +42: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (5 ms total) 42: 42: [----------] Global test environment tear-down 42: [==========] 37 tests from 5 test suites ran. (7 ms total) 42: [ PASSED ] 37 tests. -42/92 Test #42: PbcutilUnitTest ........................... Passed 0.02 sec +42/92 Test #42: PbcutilUnitTest ........................... Passed 0.17 sec test 43 Start 43: RandomUnitTests @@ -124117,9 +124196,9 @@ 43: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test (0 ms total) 43: 43: [----------] Global test environment tear-down -43: [==========] 44 tests from 10 test suites ran. (2 ms total) +43: [==========] 44 tests from 10 test suites ran. (4 ms total) 43: [ PASSED ] 44 tests. -43/92 Test #43: RandomUnitTests ........................... Passed 0.01 sec +43/92 Test #43: RandomUnitTests ........................... Passed 0.03 sec test 44 Start 44: RestraintTests @@ -124136,7 +124215,7 @@ 44: [----------] Global test environment tear-down 44: [==========] 1 test from 1 test suite ran. (0 ms total) 44: [ PASSED ] 1 test. -44/92 Test #44: RestraintTests ............................ Passed 0.01 sec +44/92 Test #44: RestraintTests ............................ Passed 0.02 sec test 45 Start 45: TableUnitTests @@ -124151,7 +124230,7 @@ 45: [ RUN ] SplineTableTest/0.Sinc 45: [ OK ] SplineTableTest/0.Sinc (0 ms) 45: [ RUN ] SplineTableTest/0.LJ12 -45: [ OK ] SplineTableTest/0.LJ12 (8 ms) +45: [ OK ] SplineTableTest/0.LJ12 (9 ms) 45: [ RUN ] SplineTableTest/0.PmeCorrection 45: [ OK ] SplineTableTest/0.PmeCorrection (0 ms) 45: [ RUN ] SplineTableTest/0.HandlesIncorrectNumericalInput @@ -124159,14 +124238,14 @@ 45: [ RUN ] SplineTableTest/0.NumericalInputPmeCorr 45: [ OK ] SplineTableTest/0.NumericalInputPmeCorr (0 ms) 45: [ RUN ] SplineTableTest/0.TwoFunctions -45: [ OK ] SplineTableTest/0.TwoFunctions (13 ms) +45: [ OK ] SplineTableTest/0.TwoFunctions (15 ms) 45: [ RUN ] SplineTableTest/0.ThreeFunctions -45: [ OK ] SplineTableTest/0.ThreeFunctions (14 ms) +45: [ OK ] SplineTableTest/0.ThreeFunctions (17 ms) 45: [ RUN ] SplineTableTest/0.Simd -45: [ OK ] SplineTableTest/0.Simd (2 ms) +45: [ OK ] SplineTableTest/0.Simd (3 ms) 45: [ RUN ] SplineTableTest/0.SimdTwoFunctions -45: [ OK ] SplineTableTest/0.SimdTwoFunctions (13 ms) -45: [----------] 10 tests from SplineTableTest/0 (55 ms total) +45: [ OK ] SplineTableTest/0.SimdTwoFunctions (14 ms) +45: [----------] 10 tests from SplineTableTest/0 (63 ms total) 45: 45: [----------] 10 tests from SplineTableTest/1, where TypeParam = gmx::CubicSplineTable 45: [ RUN ] SplineTableTest/1.HandlesIncorrectInput @@ -124174,7 +124253,7 @@ 45: [ RUN ] SplineTableTest/1.Sinc 45: [ OK ] SplineTableTest/1.Sinc (0 ms) 45: [ RUN ] SplineTableTest/1.LJ12 -45: [ OK ] SplineTableTest/1.LJ12 (18 ms) +45: [ OK ] SplineTableTest/1.LJ12 (21 ms) 45: [ RUN ] SplineTableTest/1.PmeCorrection 45: [ OK ] SplineTableTest/1.PmeCorrection (0 ms) 45: [ RUN ] SplineTableTest/1.HandlesIncorrectNumericalInput @@ -124182,19 +124261,19 @@ 45: [ RUN ] SplineTableTest/1.NumericalInputPmeCorr 45: [ OK ] SplineTableTest/1.NumericalInputPmeCorr (0 ms) 45: [ RUN ] SplineTableTest/1.TwoFunctions -45: [ OK ] SplineTableTest/1.TwoFunctions (34 ms) +45: [ OK ] SplineTableTest/1.TwoFunctions (43 ms) 45: [ RUN ] SplineTableTest/1.ThreeFunctions -45: [ OK ] SplineTableTest/1.ThreeFunctions (37 ms) +45: [ OK ] SplineTableTest/1.ThreeFunctions (44 ms) 45: [ RUN ] SplineTableTest/1.Simd 45: [ OK ] SplineTableTest/1.Simd (7 ms) 45: [ RUN ] SplineTableTest/1.SimdTwoFunctions -45: [ OK ] SplineTableTest/1.SimdTwoFunctions (30 ms) -45: [----------] 10 tests from SplineTableTest/1 (132 ms total) +45: [ OK ] SplineTableTest/1.SimdTwoFunctions (32 ms) +45: [----------] 10 tests from SplineTableTest/1 (152 ms total) 45: 45: [----------] Global test environment tear-down -45: [==========] 20 tests from 2 test suites ran. (187 ms total) +45: [==========] 20 tests from 2 test suites ran. (216 ms total) 45: [ PASSED ] 20 tests. -45/92 Test #45: TableUnitTests ............................ Passed 0.20 sec +45/92 Test #45: TableUnitTests ............................ Passed 0.63 sec test 46 Start 46: TaskAssignmentUnitTests @@ -124218,7 +124297,7 @@ 46: [----------] Global test environment tear-down 46: [==========] 3 tests from 2 test suites ran. (0 ms total) 46: [ PASSED ] 3 tests. -46/92 Test #46: TaskAssignmentUnitTests ................... Passed 0.01 sec +46/92 Test #46: TaskAssignmentUnitTests ................... Passed 0.02 sec test 47 Start 47: GmxTimingTests @@ -124245,7 +124324,7 @@ 47: [----------] Global test environment tear-down 47: [==========] 6 tests from 1 test suite ran. (1 ms total) 47: [ PASSED ] 6 tests. -47/92 Test #47: GmxTimingTests ............................ Passed 0.01 sec +47/92 Test #47: GmxTimingTests ............................ Passed 0.02 sec test 48 Start 48: TopologyTest @@ -124299,7 +124378,7 @@ 48: be removed in a future GROMACS version. Please, consider 48: using another file format for your input. 48: -48: [ OK ] IndexTest.AnalyseWorksDefaultGroups (2 ms) +48: [ OK ] IndexTest.AnalyseWorksDefaultGroups (3 ms) 48: [ RUN ] IndexTest.WriteIndexWorks 48: 48: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -124323,8 +124402,8 @@ 48: be removed in a future GROMACS version. Please, consider 48: using another file format for your input. 48: -48: [ OK ] IndexTest.WriteAndReadIndexWorks (1 ms) -48: [----------] 3 tests from IndexTest (6 ms total) +48: [ OK ] IndexTest.WriteAndReadIndexWorks (2 ms) +48: [----------] 3 tests from IndexTest (7 ms total) 48: 48: [----------] 4 tests from MtopTest 48: [ RUN ] MtopTest.RangeBasedLoop @@ -124371,7 +124450,7 @@ 48: [ OK ] StringTableTest.RoundtripWithCorrectStringIndices (0 ms) 48: [ RUN ] StringTableTest.CanCopyToLegacyTable 48: [ OK ] StringTableTest.CanCopyToLegacyTable (0 ms) -48: [----------] 13 tests from StringTableTest (1 ms total) +48: [----------] 13 tests from StringTableTest (2 ms total) 48: 48: [----------] 6 tests from LegacySymtabTest 48: [ RUN ] LegacySymtabTest.EmptyOnOpen @@ -124618,15 +124697,15 @@ 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/52 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 (0 ms) -48: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (11 ms total) +48: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (12 ms total) 48: 48: [----------] Global test environment tear-down -48: [==========] 153 tests from 10 test suites ran. (19 ms total) +48: [==========] 153 tests from 10 test suites ran. (23 ms total) 48: [ PASSED ] 153 tests. 48: 48: YOU HAVE 1 DISABLED TEST 48: -48/92 Test #48: TopologyTest .............................. Passed 0.03 sec +48/92 Test #48: TopologyTest .............................. Passed 0.04 sec test 49 Start 49: PullTest @@ -125038,7 +125117,7 @@ 50: 50: [----------] 56 tests from SimdMathTest 50: [ RUN ] SimdMathTest.generateTestPointsDouble -50: [ OK ] SimdMathTest.generateTestPointsDouble (142 ms) +50: [ OK ] SimdMathTest.generateTestPointsDouble (0 ms) 50: [ RUN ] SimdMathTest.copysign 50: [ OK ] SimdMathTest.copysign (0 ms) 50: [ RUN ] SimdMathTest.invsqrt @@ -125110,7 +125189,7 @@ 50: [ RUN ] SimdMathTest.cbrtSingleAccuracy 50: [ OK ] SimdMathTest.cbrtSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.invcbrtSingleAccuracy -50: [ OK ] SimdMathTest.invcbrtSingleAccuracy (1 ms) +50: [ OK ] SimdMathTest.invcbrtSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.log2SingleAccuracy 50: [ OK ] SimdMathTest.log2SingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.logSingleAccuracy @@ -125149,7 +125228,7 @@ 50: [ OK ] SimdMathTest.pmeForceCorrectionSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.pmePotentialCorrectionSingleAccuracy 50: [ OK ] SimdMathTest.pmePotentialCorrectionSingleAccuracy (0 ms) -50: [----------] 56 tests from SimdMathTest (175 ms total) +50: [----------] 56 tests from SimdMathTest (30 ms total) 50: 50: [----------] 1 test from EmptyArrayRefTest 50: [ RUN ] EmptyArrayRefTest.IsEmpty @@ -125222,9 +125301,9 @@ 50: [----------] 3 tests from SimdVectorOperationsTest (0 ms total) 50: 50: [----------] Global test environment tear-down -50: [==========] 247 tests from 19 test suites ran. (176 ms total) +50: [==========] 247 tests from 19 test suites ran. (32 ms total) 50: [ PASSED ] 247 tests. -50/92 Test #50: SimdUnitTests ............................. Passed 0.21 sec +50/92 Test #50: SimdUnitTests ............................. Passed 0.05 sec test 51 Start 51: CompatibilityHelpersTests @@ -125313,7 +125392,7 @@ 52: Now printing out rotamer occupancies... 52: Now calculating Chi product trajectories... 52: Printing chiproductLYS1.xvg and histo-chiprodLYS1.xvg Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg Printing chiproductGLU7.xvg and histo-chiprodGLU7.xvg Printing chiproductLEU8.xvg and histo-chiprodLEU8.xvg -52: [ OK ] GmxChiTest.gmxchiWorksWithAll (745 ms) +52: [ OK ] GmxChiTest.gmxchiWorksWithAll (477 ms) 52: [ RUN ] GmxChiTest.gmxchiWorksWithr0AndrN 52: Analyzing from residue 2 to residue 6 52: 5 residues with dihedrals found @@ -125328,8 +125407,8 @@ 52: Now printing out rotamer occupancies... 52: Now calculating Chi product trajectories... 52: Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg -52: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (279 ms) -52: [----------] 2 tests from GmxChiTest (1106 ms total) +52: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (212 ms) +52: [----------] 2 tests from GmxChiTest (771 ms total) 52: 52: [----------] 10 tests from MindistTest 52: [ RUN ] MindistTest.mindistWorksWithSingleAtoms @@ -125343,7 +125422,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 0: 'atom1' 52: Selected 1: 'atom2' -52: [ OK ] MindistTest.mindistWorksWithSingleAtoms (4 ms) +52: [ OK ] MindistTest.mindistWorksWithSingleAtoms (6 ms) 52: [ RUN ] MindistTest.mindistWorksWithMultipleAtoms 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -125379,7 +125458,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 0: 'atom1' 52: Selected 1: 'atom2' -52: [ OK ] MindistTest.mindistPicksUpContacts (2 ms) +52: [ OK ] MindistTest.mindistPicksUpContacts (49 ms) 52: [ RUN ] MindistTest.ngWorks 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -125392,7 +125471,7 @@ 52: Selected 0: 'atom1' 52: Selected 1: 'atom2' 52: Selected 2: 'atom3' -52: [ OK ] MindistTest.ngWorks (0 ms) +52: [ OK ] MindistTest.ngWorks (1 ms) 52: [ RUN ] MindistTest.groupWorks 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -125404,7 +125483,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 3: 'atoms12' 52: Selected 2: 'atom3' -52: [ OK ] MindistTest.groupWorks (115 ms) +52: [ OK ] MindistTest.groupWorks (126 ms) 52: [ RUN ] MindistTest.maxDistWorks 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -125416,7 +125495,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 2: 'atom3' 52: Selected 3: 'atoms12' -52: [ OK ] MindistTest.maxDistWorks (0 ms) +52: [ OK ] MindistTest.maxDistWorks (1 ms) 52: [ RUN ] MindistTest.noPbcWorks 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -125440,7 +125519,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 3: 'atoms12' 52: Selected 2: 'atom3' -52: [ OK ] MindistTest.resPerTimeWorks (219 ms) +52: [ OK ] MindistTest.resPerTimeWorks (430 ms) 52: [ RUN ] MindistTest.matrixWorks 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -125452,8 +125531,8 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 5: 'atoms123' 52: Special case: making distance matrix between all atoms in group atoms123 -52: [ OK ] MindistTest.matrixWorks (0 ms) -52: [----------] 10 tests from MindistTest (346 ms total) +52: [ OK ] MindistTest.matrixWorks (1 ms) +52: [----------] 10 tests from MindistTest (617 ms total) 52: 52: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 @@ -125470,7 +125549,7 @@ 52: Group 2 ( SOL) has 6 elements 52: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 (0 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 (1 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -125478,7 +125557,7 @@ 52: Select a group: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. 52: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 (0 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 (1 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -125486,14 +125565,14 @@ 52: Select a group: Reading frames from pdb file Reading frame 0 time 0.000 'Generated by trjconv t= 1.00000 step= 1', 6 atoms 52: Reading frame 1 time 1.000 Last frame 1 time 1.000 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 (0 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 (1 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/4 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements 52: Group 2 ( SOL) has 6 elements 52: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/4 (0 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/4 (1 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -125523,7 +125602,7 @@ 52: using another file format for your input. 52: 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 (1 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 (2 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -125546,7 +125625,7 @@ 52: using another file format for your input. 52: 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 (1 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 (2 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -125570,7 +125649,7 @@ 52: using another file format for your input. 52: 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 (1 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 (2 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -125594,7 +125673,7 @@ 52: using another file format for your input. 52: 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 (213 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 (2 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -125617,7 +125696,7 @@ 52: using another file format for your input. 52: 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 (1 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 (2 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -125640,13 +125719,13 @@ 52: using another file format for your input. 52: 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (1 ms) -52: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (227 ms total) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (3 ms) +52: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (25 ms total) 52: 52: [----------] Global test environment tear-down -52: [==========] 31 tests from 4 test suites ran. (1680 ms total) +52: [==========] 31 tests from 4 test suites ran. (1415 ms total) 52: [ PASSED ] 31 tests. -52/92 Test #52: GmxAnaTest ................................ Passed 1.70 sec +52/92 Test #52: GmxAnaTest ................................ Passed 1.43 sec test 53 Start 53: GmxPreprocessTests @@ -125681,7 +125760,7 @@ 53: center of geometry: 1.733667, 1.477000, 0.905167 53: center of geometry: 1.733667, 1.477000, 0.905167 53: [ OK ] GenconfTest.nbox_rot_Works (0 ms) -53: [----------] 4 tests from GenconfTest (2 ms total) +53: [----------] 4 tests from GenconfTest (3 ms total) 53: 53: [----------] 2 tests from GenionTest 53: [ RUN ] GenionTest.HighConcentrationIonPlacement @@ -125731,7 +125810,7 @@ 53: Replacing solvent molecule 155 (atom 465) with CL 53: Replacing solvent molecule 99 (atom 297) with CL 53: -53: Setting the LD random seed to -838993027 +53: Setting the LD random seed to -17969227 53: 53: Generated 331705 of the 331705 non-bonded parameter combinations 53: @@ -125751,7 +125830,7 @@ 53: Will try to add 4 NA ions and 4 CL ions. 53: Select a continuous group of solvent molecules 53: Selected 1: 'Water' -53: [ OK ] GenionTest.HighConcentrationIonPlacement (318 ms) +53: [ OK ] GenionTest.HighConcentrationIonPlacement (452 ms) 53: [ RUN ] GenionTest.NoIonPlacement 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_input.mdp]: @@ -125783,7 +125862,7 @@ 53: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 53: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 53: No ions to add, will just copy input configuration. -53: Setting the LD random seed to 2125428735 +53: Setting the LD random seed to -16780418 53: 53: Generated 331705 of the 331705 non-bonded parameter combinations 53: @@ -125800,8 +125879,8 @@ 53: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] GenionTest.NoIonPlacement (395 ms) -53: [----------] 2 tests from GenionTest (714 ms total) +53: [ OK ] GenionTest.NoIonPlacement (643 ms) +53: [----------] 2 tests from GenionTest (1095 ms total) 53: 53: [----------] 1 test from GenRestrTest 53: [ RUN ] GenRestrTest.SimpleRestraintsGenerated @@ -125819,8 +125898,8 @@ 53: Group 9 ( SideChain-H) has 35 elements 53: Select a group: Select group to position restrain 53: Selected 3: 'C-alpha' -53: [ OK ] GenRestrTest.SimpleRestraintsGenerated (1 ms) -53: [----------] 1 test from GenRestrTest (1 ms total) +53: [ OK ] GenRestrTest.SimpleRestraintsGenerated (2 ms) +53: [----------] 1 test from GenRestrTest (2 ms total) 53: 53: [----------] 9 tests from PreprocessingAtomTypesTest 53: [ RUN ] PreprocessingAtomTypesTest.EmptyOnCreate @@ -125889,7 +125968,7 @@ 53: 53: There were 2 NOTEs 53: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GromppDirectiveTest_edgeCaseAtomTypeNames_directives.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) -53: Setting the LD random seed to -740364289 +53: Setting the LD random seed to 1598012415 53: 53: Generated 10 of the 10 non-bonded parameter combinations 53: @@ -125897,7 +125976,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 2079012793 +53: Setting gen_seed to 2130566367 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -125913,7 +125992,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (113 ms) +53: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (185 ms) 53: [ RUN ] GromppDirectiveTest.NoteOnDihedralNotSumToZero 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -125943,7 +126022,7 @@ 53: 53: 53: There were 3 NOTEs -53: Setting the LD random seed to -131074 +53: Setting the LD random seed to 2080284606 53: 53: Generated 10 of the 10 non-bonded parameter combinations 53: @@ -125951,7 +126030,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -122955793 +53: Setting gen_seed to -335676417 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -125967,9 +126046,9 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] GromppDirectiveTest.NoteOnDihedralNotSumToZero (205 ms) +53: [ OK ] GromppDirectiveTest.NoteOnDihedralNotSumToZero (150 ms) 53: [ RUN ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy -53: Setting the LD random seed to -482345989 +53: Setting the LD random seed to -548489861 53: 53: Generated 10 of the 10 non-bonded parameter combinations 53: @@ -125977,7 +126056,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 465434225 +53: Setting gen_seed to 803125755 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -125993,8 +126072,8 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy (297 ms) -53: [----------] 3 tests from GromppDirectiveTest (616 ms total) +53: [ OK ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy (275 ms) +53: [----------] 3 tests from GromppDirectiveTest (613 ms total) 53: 53: [----------] 6 tests from InsertMoleculesTest 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration @@ -126098,7 +126177,7 @@ 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoEmptyBoxConcentration_out.gro 53: 53: Output configuration contains 10 atoms in 10 residues -53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBoxConcentration (0 ms) +53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBoxConcentration (1 ms) 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox 53: Reading solute configuration 53: Initialising inter-atomic distances... @@ -126167,7 +126246,7 @@ 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesWithReplacement_out.gro 53: 53: Output configuration contains 632 atoms in 212 residues -53: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (3 ms) +53: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (206 ms) 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions 53: Initialising inter-atomic distances... 53: @@ -126204,7 +126283,7 @@ 53: 53: Output configuration contains 6 atoms in 3 residues 53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (1 ms) -53: [----------] 6 tests from InsertMoleculesTest (9 ms total) +53: [----------] 6 tests from InsertMoleculesTest (215 ms total) 53: 53: [----------] 3 tests from MassRepartitioning 53: [ RUN ] MassRepartitioning.ValidCaseWorks @@ -126239,16 +126318,16 @@ 53: 53: [ OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (2 ms) 53: [ RUN ] GetIrTest.RejectsNonCommentLineWithNoEquals -53: [ OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (5 ms) +53: [ OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (8 ms) 53: [ RUN ] GetIrTest.AcceptsKeyWithoutValue 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsKeyWithoutValue_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsKeyWithoutValue (1 ms) +53: [ OK ] GetIrTest.AcceptsKeyWithoutValue (2 ms) 53: [ RUN ] GetIrTest.RejectsValueWithoutKey -53: [ OK ] GetIrTest.RejectsValueWithoutKey (4 ms) +53: [ OK ] GetIrTest.RejectsValueWithoutKey (5 ms) 53: [ RUN ] GetIrTest.RejectsEmptyKeyAndEmptyValue 53: [ OK ] GetIrTest.RejectsEmptyKeyAndEmptyValue (4 ms) 53: [ RUN ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment @@ -126257,7 +126336,7 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment (1 ms) +53: [ OK ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment (2 ms) 53: [ RUN ] GetIrTest.AcceptsEmptyLines 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsEmptyLines_input.mdp]: @@ -126359,39 +126438,39 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsElectricField (1 ms) +53: [ OK ] GetIrTest.AcceptsElectricField (2 ms) 53: [ RUN ] GetIrTest.AcceptsElectricFieldPulsed 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldPulsed_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsElectricFieldPulsed (1 ms) +53: [ OK ] GetIrTest.AcceptsElectricFieldPulsed (2 ms) 53: [ RUN ] GetIrTest.AcceptsElectricFieldOscillating 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldOscillating_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (1 ms) +53: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (2 ms) 53: [ RUN ] GetIrTest.RejectsDuplicateOldAndNewKeys -53: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (2 ms) +53: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (3 ms) 53: [ RUN ] GetIrTest.AcceptsImplicitSolventNo 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsImplicitSolventNo_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsImplicitSolventNo (1 ms) +53: [ OK ] GetIrTest.AcceptsImplicitSolventNo (2 ms) 53: [ RUN ] GetIrTest.RejectsImplicitSolventYes -53: [ OK ] GetIrTest.RejectsImplicitSolventYes (3 ms) +53: [ OK ] GetIrTest.RejectsImplicitSolventYes (4 ms) 53: [ RUN ] GetIrTest.AcceptsMimic 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsMimic_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsMimic (1 ms) +53: [ OK ] GetIrTest.AcceptsMimic (2 ms) 53: [ RUN ] GetIrTest.AcceptsTransformationCoord 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsTransformationCoord_input.mdp, line 11]: @@ -126405,7 +126484,7 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsTransformationCoord (1 ms) +53: [ OK ] GetIrTest.AcceptsTransformationCoord (2 ms) 53: [ RUN ] GetIrTest.InvalidTransformationCoordWithConstraint 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordWithConstraint_input.mdp, line 7]: @@ -126416,7 +126495,7 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.InvalidTransformationCoordWithConstraint (1 ms) +53: [ OK ] GetIrTest.InvalidTransformationCoordWithConstraint (2 ms) 53: [ RUN ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidPullCoordWithConstraintInTransformationExpression_input.mdp, line 10]: @@ -126428,7 +126507,7 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression (1 ms) +53: [ OK ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression (2 ms) 53: [ RUN ] GetIrTest.InvalidTransformationCoordDxValue 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordDxValue_input.mdp, line 7]: @@ -126440,7 +126519,7 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.InvalidTransformationCoordDxValue (1 ms) +53: [ OK ] GetIrTest.InvalidTransformationCoordDxValue (2 ms) 53: [ RUN ] GetIrTest.MissingTransformationCoordExpression 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MissingTransformationCoordExpression_input.mdp, line 5]: @@ -126452,7 +126531,7 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.MissingTransformationCoordExpression (1 ms) +53: [ OK ] GetIrTest.MissingTransformationCoordExpression (2 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep 53: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep (1 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta @@ -126506,12 +126585,12 @@ 53: simulation after 100001 steps. 53: 53: -53: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta (1 ms) +53: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta (142 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep -53: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (1 ms) +53: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (2 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta -53: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (1 ms) -53: [----------] 35 tests from GetIrTest (69 ms total) +53: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (2 ms) +53: [----------] 35 tests from GetIrTest (225 ms total) 53: 53: [----------] 6 tests from SolvateTest 53: [ RUN ] SolvateTest.cs_box_Works @@ -126554,7 +126633,7 @@ 53: Density : 1056.36 (g/l) 53: Number of solvent molecules: 47 53: -53: [ OK ] SolvateTest.cs_box_Works (3 ms) +53: [ OK ] SolvateTest.cs_box_Works (4 ms) 53: [ RUN ] SolvateTest.cs_cp_Works 53: Reading solute configuration 53: Reading solvent configuration @@ -126597,7 +126676,7 @@ 53: Density : 974.777 (g/l) 53: Number of solvent molecules: 886 53: -53: [ OK ] SolvateTest.cs_cp_Works (133 ms) +53: [ OK ] SolvateTest.cs_cp_Works (20 ms) 53: [ RUN ] SolvateTest.cs_cp_p_Works 53: Reading solute configuration 53: Reading solvent configuration @@ -126642,7 +126721,7 @@ 53: 53: Processing topology 53: Adding line for 886 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_cs_cp_p_Works_spc-and-methanol.top) -53: [ OK ] SolvateTest.cs_cp_p_Works (101 ms) +53: [ OK ] SolvateTest.cs_cp_p_Works (378 ms) 53: [ RUN ] SolvateTest.shell_Works 53: Reading solute configuration 53: Reading solvent configuration @@ -126686,7 +126765,7 @@ 53: Density : 279.3 (g/l) 53: Number of solvent molecules: 252 53: -53: [ OK ] SolvateTest.shell_Works (146 ms) +53: [ OK ] SolvateTest.shell_Works (14 ms) 53: [ RUN ] SolvateTest.update_Topology_Works 53: Reading solute configuration 53: Reading solvent configuration @@ -126733,7 +126812,7 @@ 53: Processing topology 53: Adding line for 1876 solvent molecules with resname (HOH) to topology file (/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) 53: Adding line for 2169 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) -53: [ OK ] SolvateTest.update_Topology_Works (233 ms) +53: [ OK ] SolvateTest.update_Topology_Works (378 ms) 53: [ RUN ] SolvateTest.cs_pdb_big_box_Works 53: Reading solvent configuration 53: @@ -126774,8 +126853,8 @@ 53: Density : 826.409 (g/l) 53: Number of solvent molecules: 221 53: -53: [ OK ] SolvateTest.cs_pdb_big_box_Works (52 ms) -53: [----------] 6 tests from SolvateTest (670 ms total) +53: [ OK ] SolvateTest.cs_pdb_big_box_Works (7 ms) +53: [----------] 6 tests from SolvateTest (804 ms total) 53: 53: [----------] 1 test from TopDirTests 53: [ RUN ] TopDirTests.NamesArrayHasCorrectSize @@ -127053,7 +127132,7 @@ 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVtemp_dl (0 ms) -53: [----------] 95 tests from InteractionFunctionKind/ConvertInteractionsTest (2 ms total) +53: [----------] 95 tests from InteractionFunctionKind/ConvertInteractionsTest (1 ms total) 53: 53: [----------] 16 tests from CorrectVelocity/MaxwellTest 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/0 @@ -127087,20 +127166,20 @@ 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/14 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/14 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/15 -53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/15 (0 ms) -53: [----------] 16 tests from CorrectVelocity/MaxwellTest (10 ms total) +53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/15 (1 ms) +53: [----------] 16 tests from CorrectVelocity/MaxwellTest (13 ms total) 53: 53: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/0 -53: Setting the LD random seed to -67109382 +53: Setting the LD random seed to -65555 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/0 (37 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/0 (231 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/1 -53: Setting the LD random seed to -440951005 -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/1 (196 ms) +53: Setting the LD random seed to -1078348145 +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/1 (204 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/2 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -127122,7 +127201,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -1276116995 +53: Setting the LD random seed to -1117259010 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127130,7 +127209,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 1862217711 +53: Setting gen_seed to 1023401789 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -127146,7 +127225,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/2 (180 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/2 (336 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/3 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -127168,7 +127247,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to 2128057855 +53: Setting the LD random seed to -83902621 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127176,7 +127255,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -1048769 +53: Setting gen_seed to -172291085 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -127192,7 +127271,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/3 (42 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/3 (206 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/4 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -127214,7 +127293,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -1534691521 +53: Setting the LD random seed to -58785795 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127222,7 +127301,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -1075953962 +53: Setting gen_seed to -93589025 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -127238,7 +127317,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/4 (145 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/4 (317 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/5 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -127260,7 +127339,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -1745426307 +53: Setting the LD random seed to -102769113 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127268,7 +127347,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -37896323 +53: Setting gen_seed to 528482297 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -127284,12 +127363,12 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/5 (67 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/5 (168 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/6 -53: Setting the LD random seed to 1608032231 -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/6 (239 ms) +53: Setting the LD random seed to -734064913 +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/6 (102 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/7 -53: Setting the LD random seed to 2143121407 +53: Setting the LD random seed to 1669134143 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127297,15 +127376,15 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -547819557 +53: Setting gen_seed to -2013290003 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/7 (265 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/7 (77 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/8 -53: Setting the LD random seed to -1078092818 -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/8 (45 ms) +53: Setting the LD random seed to -16385 +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/8 (1166 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/9 -53: Setting the LD random seed to -679479687 +53: Setting the LD random seed to -336461834 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127313,12 +127392,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -33592481 +53: Setting gen_seed to -436323057 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/9 (207 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/9 (474 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/10 -53: Setting the LD random seed to -16778281 +53: Setting the LD random seed to 1708752895 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127326,12 +127405,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 2142240751 +53: Setting gen_seed to -1141115411 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/10 (281 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/10 (438 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/11 -53: Setting the LD random seed to -137631937 +53: Setting the LD random seed to -403066001 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127339,12 +127418,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -81526801 +53: Setting gen_seed to -728056331 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/11 (252 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/11 (385 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/12 -53: Setting the LD random seed to -1082173465 +53: Setting the LD random seed to -1634730900 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127352,12 +127431,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 2079680230 +53: Setting gen_seed to -2250929 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/12 (275 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/12 (435 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/13 -53: Setting the LD random seed to -73433217 +53: Setting the LD random seed to -243269635 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127365,12 +127444,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 1752167666 +53: Setting gen_seed to -19011 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/13 (69 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/13 (216 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/14 -53: Setting the LD random seed to -613679124 +53: Setting the LD random seed to -680674696 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127378,12 +127457,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -288865 +53: Setting gen_seed to -70486017 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/14 (280 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/14 (101 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/15 -53: Setting the LD random seed to -10675457 +53: Setting the LD random seed to -973423241 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127391,10 +127470,10 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -321912871 +53: Setting gen_seed to -1677723210 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/15 (103 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/15 (362 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/16 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -127416,7 +127495,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -509084418 +53: Setting the LD random seed to -310923273 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127424,7 +127503,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -691012737 +53: Setting gen_seed to -155713 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -127440,7 +127519,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/16 (127 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/16 (19 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/17 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -127462,7 +127541,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to 1845354326 +53: Setting the LD random seed to -174670849 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127470,7 +127549,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 861913079 +53: Setting gen_seed to -1158317229 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -127486,16 +127565,16 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/17 (130 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/17 (6 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/18 -53: Setting the LD random seed to -38806595 +53: Setting the LD random seed to -891303233 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/18 (210 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/18 (10 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/19 -53: Setting the LD random seed to -38281217 +53: Setting the LD random seed to 2143009462 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127503,7 +127582,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -18941098 +53: Setting gen_seed to -1627659265 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -127519,14 +127598,14 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/19 (280 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/19 (16 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/20 -53: Setting the LD random seed to 1875771227 +53: Setting the LD random seed to 2067394298 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/20 (59 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/20 (12 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -127548,7 +127627,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -100710669 +53: Setting the LD random seed to 1069299125 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127556,7 +127635,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 2013247165 +53: Setting gen_seed to -1140869249 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -127572,18 +127651,18 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 (152 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 (4 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/22 -53: Setting the LD random seed to -537465161 +53: Setting the LD random seed to -184561217 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/22 (153 ms) -53: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest (3806 ms total) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/22 (18 ms) +53: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest (5323 ms total) 53: 53: [----------] Global test environment tear-down -53: [==========] 215 tests from 15 test suites ran. (5904 ms total) +53: [==========] 215 tests from 15 test suites ran. (8299 ms total) 53: [ PASSED ] 175 tests. 53: [ SKIPPED ] 40 tests, listed below: 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/GB_1_2_Pol_ @@ -127626,7 +127705,7 @@ 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVbonded_dl 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVrestraint_dl 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVtemp_dl -53/92 Test #53: GmxPreprocessTests ........................ Passed 6.11 sec +53/92 Test #53: GmxPreprocessTests ........................ Passed 8.34 sec test 54 Start 54: Pdb2gmx1Test @@ -127715,7 +127794,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (222 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (44 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -127798,7 +127877,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (125 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (67 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -127877,7 +127956,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (160 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (35 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -127958,7 +128037,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (172 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (37 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128041,7 +128120,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (627 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (92 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128124,7 +128203,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (42 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (53 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128210,7 +128289,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (442 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (39 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128292,7 +128371,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (341 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (34 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128376,7 +128455,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (280 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (35 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128462,7 +128541,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (204 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (102 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128542,7 +128621,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (100 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (34 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128625,7 +128704,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (321 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (36 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128704,7 +128783,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (157 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (36 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128785,7 +128864,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (64 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (33 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128868,7 +128947,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (175 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (201 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128951,7 +129030,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (150 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (197 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129037,7 +129116,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (195 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (178 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129119,7 +129198,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (313 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (390 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129203,7 +129282,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (201 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (133 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129289,7 +129368,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (194 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (114 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129369,7 +129448,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (45 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (41 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129452,7 +129531,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (80 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (37 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129531,7 +129610,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (183 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129612,7 +129691,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (87 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (29 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129695,7 +129774,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (449 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (74 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129778,7 +129857,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (194 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (28 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129864,7 +129943,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (170 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129946,7 +130025,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (35 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -130030,7 +130109,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (188 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (26 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -130116,13 +130195,13 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (182 ms) -54: [----------] 30 tests from Oplsaa/Pdb2gmxTest (6102 ms total) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (86 ms) +54: [----------] 30 tests from Oplsaa/Pdb2gmxTest (2307 ms total) 54: 54: [----------] Global test environment tear-down -54: [==========] 30 tests from 1 test suite ran. (6102 ms total) +54: [==========] 30 tests from 1 test suite ran. (2307 ms total) 54: [ PASSED ] 30 tests. -54/92 Test #54: Pdb2gmx1Test .............................. Passed 6.12 sec +54/92 Test #54: Pdb2gmx1Test .............................. Passed 2.33 sec test 55 Start 55: Pdb2gmx2Test @@ -130347,7 +130426,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (90 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (43 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -130566,7 +130645,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (220 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (61 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -130781,7 +130860,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (228 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (38 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -130998,7 +131077,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (63 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (37 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -131217,7 +131296,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (424 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (80 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -131436,7 +131515,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (203 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (37 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -131658,7 +131737,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (484 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (68 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -131876,7 +131955,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (122 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (83 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -132096,7 +132175,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (271 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (42 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -132318,7 +132397,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (147 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (98 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -132534,7 +132613,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (167 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (70 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -132753,7 +132832,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (65 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (42 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -132968,7 +133047,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (169 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (31 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -133185,7 +133264,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (222 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (28 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -133404,7 +133483,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (456 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (42 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -133623,7 +133702,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (437 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (29 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -133845,7 +133924,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (278 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (32 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -134063,7 +134142,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (152 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (49 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -134283,7 +134362,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (112 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (44 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -134505,8 +134584,8 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (408 ms) -55: [----------] 20 tests from G43a1/Pdb2gmxTest (4730 ms total) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (48 ms) +55: [----------] 20 tests from G43a1/Pdb2gmxTest (1016 ms total) 55: 55: [----------] 20 tests from G53a6/Pdb2gmxTest 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -134734,7 +134813,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (200 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (34 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -134963,7 +135042,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (99 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (38 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -135188,7 +135267,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (144 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (29 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -135415,7 +135494,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (140 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (43 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -135644,7 +135723,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (89 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (54 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -135873,7 +135952,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (90 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (28 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -136105,7 +136184,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (153 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (40 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -136333,7 +136412,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (97 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (31 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -136563,7 +136642,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (173 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (30 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -136795,7 +136874,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (239 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (52 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -137021,7 +137100,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (76 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (97 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -137250,7 +137329,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (61 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (33 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -137475,7 +137554,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (189 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (58 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -137702,7 +137781,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (41 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (31 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -137931,7 +138010,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (73 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (147 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -138160,7 +138239,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (144 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (35 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -138392,7 +138471,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (187 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (47 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -138620,7 +138699,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (229 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (36 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -138850,7 +138929,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (145 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (33 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -139082,13 +139161,13 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (179 ms) -55: [----------] 20 tests from G53a6/Pdb2gmxTest (2760 ms total) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (88 ms) +55: [----------] 20 tests from G53a6/Pdb2gmxTest (998 ms total) 55: 55: [----------] Global test environment tear-down -55: [==========] 40 tests from 2 test suites ran. (7491 ms total) +55: [==========] 40 tests from 2 test suites ran. (2015 ms total) 55: [ PASSED ] 40 tests. -55/92 Test #55: Pdb2gmx2Test .............................. Passed 7.50 sec +55/92 Test #55: Pdb2gmx2Test .............................. Passed 2.03 sec test 56 Start 56: Pdb2gmx3Test @@ -139188,7 +139267,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (135 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (40 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -139282,7 +139361,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (199 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (54 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -139372,7 +139451,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (58 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (40 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -139464,7 +139543,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (55 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (36 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -139558,7 +139637,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (68 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (124 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -139652,7 +139731,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (27 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (84 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -139749,7 +139828,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (26 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (76 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -139842,7 +139921,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (24 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (58 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -139937,7 +140016,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (259 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (944 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -140034,8 +140113,8 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (63 ms) -56: [----------] 10 tests from Amber/Pdb2gmxTest (917 ms total) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (115 ms) +56: [----------] 10 tests from Amber/Pdb2gmxTest (1580 ms total) 56: 56: [----------] 1 test from AmberTip4p/Pdb2gmxTest 56: [ RUN ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full @@ -140113,8 +140192,8 @@ 56: The Amber99sb-ildn force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (10 ms) -56: [----------] 1 test from AmberTip4p/Pdb2gmxTest (10 ms total) +56: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (21 ms) +56: [----------] 1 test from AmberTip4p/Pdb2gmxTest (22 ms total) 56: 56: [----------] 12 tests from Charmm/Pdb2gmxTest 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -140214,7 +140293,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (43 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -140315,7 +140394,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (29 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (44 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -140412,7 +140491,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (26 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (59 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -140511,7 +140590,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (43 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -140612,7 +140691,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (57 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (99 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -140699,7 +140778,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (13 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (24 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -140800,7 +140879,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (25 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (41 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -140904,7 +140983,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (26 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (43 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -141004,7 +141083,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (24 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (47 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -141106,7 +141185,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (50 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -141210,7 +141289,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (82 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (124 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -141300,8 +141379,8 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (14 ms) -56: [----------] 12 tests from Charmm/Pdb2gmxTest (371 ms total) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (23 ms) +56: [----------] 12 tests from Charmm/Pdb2gmxTest (647 ms total) 56: 56: [----------] 8 tests from ChainSep/Pdb2gmxTest 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file @@ -141415,7 +141494,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (25 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (39 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -141609,7 +141688,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (21 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (40 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -141721,7 +141800,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (21 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (51 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -141915,7 +141994,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (23 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (347 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -142033,7 +142112,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (21 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (48 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -142271,7 +142350,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (21 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (40 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -142377,7 +142456,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (21 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (39 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -142528,8 +142607,8 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (17 ms) -56: [----------] 8 tests from ChainSep/Pdb2gmxTest (173 ms total) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (42 ms) +56: [----------] 8 tests from ChainSep/Pdb2gmxTest (650 ms total) 56: 56: [----------] 4 tests from ChainChanges/Pdb2gmxTest 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file @@ -142673,7 +142752,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (13 ms) +56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (28 ms) 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -142815,7 +142894,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (16 ms) +56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (42 ms) 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -142957,7 +143036,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (15 ms) +56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (28 ms) 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -143099,8 +143178,8 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (13 ms) -56: [----------] 4 tests from ChainChanges/Pdb2gmxTest (60 ms total) +56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (28 ms) +56: [----------] 4 tests from ChainChanges/Pdb2gmxTest (128 ms total) 56: 56: [----------] 4 tests from Cyclic/Pdb2gmxTest 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file @@ -143357,7 +143436,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (190 ms) +56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (378 ms) 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -143444,7 +143523,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (47 ms) +56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (276 ms) 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -143624,7 +143703,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (288 ms) +56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (628 ms) 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -143711,13 +143790,13 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (51 ms) -56: [----------] 4 tests from Cyclic/Pdb2gmxTest (578 ms total) +56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (102 ms) +56: [----------] 4 tests from Cyclic/Pdb2gmxTest (1387 ms total) 56: 56: [----------] Global test environment tear-down -56: [==========] 39 tests from 6 test suites ran. (2112 ms total) +56: [==========] 39 tests from 6 test suites ran. (4417 ms total) 56: [ PASSED ] 39 tests. -56/92 Test #56: Pdb2gmx3Test .............................. Passed 2.13 sec +56/92 Test #56: Pdb2gmx3Test .............................. Passed 4.43 sec test 57 Start 57: CorrelationsTest @@ -143728,26 +143807,26 @@ 57: [----------] Global test environment set-up. 57: [----------] 10 tests from AutocorrTest 57: [ RUN ] AutocorrTest.EacNormal -57: [ OK ] AutocorrTest.EacNormal (34 ms) +57: [ OK ] AutocorrTest.EacNormal (61 ms) 57: [ RUN ] AutocorrTest.EacNoNormalize -57: [ OK ] AutocorrTest.EacNoNormalize (26 ms) +57: [ OK ] AutocorrTest.EacNoNormalize (31 ms) 57: [ RUN ] AutocorrTest.EacCos -57: [ OK ] AutocorrTest.EacCos (53 ms) +57: [ OK ] AutocorrTest.EacCos (93 ms) 57: [ RUN ] AutocorrTest.EacVector -57: [ OK ] AutocorrTest.EacVector (68 ms) +57: [ OK ] AutocorrTest.EacVector (152 ms) 57: [ RUN ] AutocorrTest.EacRcross 57: [ OK ] AutocorrTest.EacRcross (1 ms) 57: [ RUN ] AutocorrTest.EacP0 -57: [ OK ] AutocorrTest.EacP0 (69 ms) +57: [ OK ] AutocorrTest.EacP0 (105 ms) 57: [ RUN ] AutocorrTest.EacP1 -57: [ OK ] AutocorrTest.EacP1 (67 ms) +57: [ OK ] AutocorrTest.EacP1 (107 ms) 57: [ RUN ] AutocorrTest.EacP2 -57: [ OK ] AutocorrTest.EacP2 (128 ms) +57: [ OK ] AutocorrTest.EacP2 (202 ms) 57: [ RUN ] AutocorrTest.EacP3 -57: [ OK ] AutocorrTest.EacP3 (3 ms) +57: [ OK ] AutocorrTest.EacP3 (2 ms) 57: [ RUN ] AutocorrTest.EacP4 -57: [ OK ] AutocorrTest.EacP4 (73 ms) -57: [----------] 10 tests from AutocorrTest (528 ms total) +57: [ OK ] AutocorrTest.EacP4 (93 ms) +57: [----------] 10 tests from AutocorrTest (854 ms total) 57: 57: [----------] 10 tests from ExpfitTest 57: [ RUN ] ExpfitTest.EffnEXP1 @@ -143755,22 +143834,22 @@ 57: [ RUN ] ExpfitTest.EffnEXP2 57: [ OK ] ExpfitTest.EffnEXP2 (0 ms) 57: [ RUN ] ExpfitTest.EffnEXPEXP -57: [ OK ] ExpfitTest.EffnEXPEXP (0 ms) +57: [ OK ] ExpfitTest.EffnEXPEXP (1 ms) 57: [ RUN ] ExpfitTest.EffnEXP5 -57: [ OK ] ExpfitTest.EffnEXP5 (2 ms) +57: [ OK ] ExpfitTest.EffnEXP5 (3 ms) 57: [ RUN ] ExpfitTest.EffnEXP7 -57: [ OK ] ExpfitTest.EffnEXP7 (1 ms) +57: [ OK ] ExpfitTest.EffnEXP7 (2 ms) 57: [ RUN ] ExpfitTest.EffnEXP9 -57: [ OK ] ExpfitTest.EffnEXP9 (7 ms) +57: [ OK ] ExpfitTest.EffnEXP9 (12 ms) 57: [ RUN ] ExpfitTest.EffnERF 57: [ OK ] ExpfitTest.EffnERF (1 ms) 57: [ RUN ] ExpfitTest.EffnERREST 57: [ OK ] ExpfitTest.EffnERREST (1 ms) 57: [ RUN ] ExpfitTest.EffnVAC -57: [ OK ] ExpfitTest.EffnVAC (4 ms) +57: [ OK ] ExpfitTest.EffnVAC (6 ms) 57: [ RUN ] ExpfitTest.EffnPRES -57: [ OK ] ExpfitTest.EffnPRES (8 ms) -57: [----------] 10 tests from ExpfitTest (28 ms total) +57: [ OK ] ExpfitTest.EffnPRES (11 ms) +57: [----------] 10 tests from ExpfitTest (42 ms total) 57: 57: [----------] 1 test from ManyAutocorrelationTest 57: [ RUN ] ManyAutocorrelationTest.Empty @@ -143778,9 +143857,9 @@ 57: [----------] 1 test from ManyAutocorrelationTest (0 ms total) 57: 57: [----------] Global test environment tear-down -57: [==========] 21 tests from 3 test suites ran. (559 ms total) +57: [==========] 21 tests from 3 test suites ran. (902 ms total) 57: [ PASSED ] 21 tests. -57/92 Test #57: CorrelationsTest .......................... Passed 0.63 sec +57/92 Test #57: CorrelationsTest .......................... Passed 0.92 sec test 58 Start 58: AnalysisDataUnitTests @@ -143815,7 +143894,7 @@ 58: [ OK ] AnalysisDataCommonTest/0.CanAddModuleAfterStoredData (0 ms) 58: [ RUN ] AnalysisDataCommonTest/0.LimitedStorageWorks 58: [ OK ] AnalysisDataCommonTest/0.LimitedStorageWorks (0 ms) -58: [----------] 8 tests from AnalysisDataCommonTest/0 (1 ms total) +58: [----------] 8 tests from AnalysisDataCommonTest/0 (2 ms total) 58: 58: [----------] 8 tests from AnalysisDataCommonTest/1, where TypeParam = gmx::test::(anonymous namespace)::DataSetsInputData 58: [ RUN ] AnalysisDataCommonTest/1.CallsModuleCorrectly @@ -143872,7 +143951,7 @@ 58: [ OK ] AnalysisDataCommonTest/3.CanAddModuleAfterStoredData (0 ms) 58: [ RUN ] AnalysisDataCommonTest/3.LimitedStorageWorks 58: [ OK ] AnalysisDataCommonTest/3.LimitedStorageWorks (0 ms) -58: [----------] 8 tests from AnalysisDataCommonTest/3 (1 ms total) +58: [----------] 8 tests from AnalysisDataCommonTest/3 (2 ms total) 58: 58: [----------] 4 tests from AnalysisArrayDataTest 58: [ RUN ] AnalysisArrayDataTest.CallsModuleCorrectly @@ -143905,7 +143984,7 @@ 58: [ OK ] FrameAverageModuleTest.BasicTest (0 ms) 58: [ RUN ] FrameAverageModuleTest.HandlesMultipleDataSets 58: [ OK ] FrameAverageModuleTest.HandlesMultipleDataSets (0 ms) -58: [----------] 2 tests from FrameAverageModuleTest (0 ms total) +58: [----------] 2 tests from FrameAverageModuleTest (1 ms total) 58: 58: [----------] 7 tests from AnalysisHistogramSettingsTest 58: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromBins @@ -143929,7 +144008,7 @@ 58: [ OK ] SimpleHistogramModuleTest.ComputesCorrectly (0 ms) 58: [ RUN ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll 58: [ OK ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll (0 ms) -58: [----------] 2 tests from SimpleHistogramModuleTest (0 ms total) +58: [----------] 2 tests from SimpleHistogramModuleTest (1 ms total) 58: 58: [----------] 3 tests from WeightedHistogramModuleTest 58: [ RUN ] WeightedHistogramModuleTest.ComputesCorrectly @@ -143958,7 +144037,7 @@ 58: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth (0 ms) 58: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins 58: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins (0 ms) -58: [----------] 4 tests from AbstractAverageHistogramTest (1 ms total) +58: [----------] 4 tests from AbstractAverageHistogramTest (2 ms total) 58: 58: [----------] 3 tests from LifetimeModuleTest 58: [ RUN ] LifetimeModuleTest.BasicTest @@ -143967,12 +144046,12 @@ 58: [ OK ] LifetimeModuleTest.CumulativeTest (0 ms) 58: [ RUN ] LifetimeModuleTest.HandlesMultipleDataSets 58: [ OK ] LifetimeModuleTest.HandlesMultipleDataSets (0 ms) -58: [----------] 3 tests from LifetimeModuleTest (0 ms total) +58: [----------] 3 tests from LifetimeModuleTest (1 ms total) 58: 58: [----------] Global test environment tear-down -58: [==========] 69 tests from 14 test suites ran. (14 ms total) +58: [==========] 69 tests from 14 test suites ran. (21 ms total) 58: [ PASSED ] 69 tests. -58/92 Test #58: AnalysisDataUnitTests ..................... Passed 0.10 sec +58/92 Test #58: AnalysisDataUnitTests ..................... Passed 0.03 sec test 59 Start 59: CoordinateIOTests @@ -143993,8 +144072,8 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (3 ms) -59: [----------] 1 test from OutputSelectorDeathTest (3 ms total) +59: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (40 ms) +59: [----------] 1 test from OutputSelectorDeathTest (40 ms total) 59: 59: [----------] 5 tests from TrajectoryFrameWriterTest 59: [ RUN ] TrajectoryFrameWriterTest.RejectsWrongFiletype @@ -144057,7 +144136,7 @@ 59: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (2 ms) 59: [ RUN ] TrajectoryFrameWriterTest.TNGOutputWorks 59: [ OK ] TrajectoryFrameWriterTest.TNGOutputWorks (0 ms) -59: [----------] 5 tests from TrajectoryFrameWriterTest (6 ms total) +59: [----------] 5 tests from TrajectoryFrameWriterTest (5 ms total) 59: 59: [----------] 5 tests from OutputAdapterContainer 59: [ RUN ] OutputAdapterContainer.MakeEmpty @@ -144155,7 +144234,7 @@ 59: using another file format for your input. 59: 59: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (1 ms) -59: [----------] 5 tests from SetAtomsTest (6 ms total) +59: [----------] 5 tests from SetAtomsTest (5 ms total) 59: 59: [----------] 2 tests from SetBothTimeTest 59: [ RUN ] SetBothTimeTest.StartTimeZeroWorks @@ -144249,7 +144328,7 @@ 59: using another file format for your input. 59: 59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (1 ms) -59: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (7 ms total) +59: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (9 ms total) 59: 59: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles 59: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/0 @@ -144288,7 +144367,7 @@ 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (1 ms) -59: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (3 ms total) +59: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (4 ms total) 59: 59: [----------] 3 tests from ModuleUnSupported/SetAtomsUnSupportedFiles 59: [ RUN ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/0 @@ -144387,8 +144466,8 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (2 ms) -59: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (10 ms total) +59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (3 ms) +59: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (11 ms total) 59: 59: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles 59: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/0 @@ -144427,7 +144506,7 @@ 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/2 (1 ms) -59: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (3 ms total) +59: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (4 ms total) 59: 59: [----------] 3 tests from ModuleUnSupported/SetVelocityUnSupportedFiles 59: [ RUN ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/0 @@ -144566,9 +144645,9 @@ 59: [----------] 4 tests from ModuleSupported/NoOptionalOutput (5 ms total) 59: 59: [----------] Global test environment tear-down -59: [==========] 67 tests from 20 test suites ran. (54 ms total) +59: [==========] 67 tests from 20 test suites ran. (95 ms total) 59: [ PASSED ] 67 tests. -59/92 Test #59: CoordinateIOTests ......................... Passed 0.07 sec +59/92 Test #59: CoordinateIOTests ......................... Passed 0.11 sec test 60 Start 60: TrajectoryAnalysisUnitTests @@ -144590,7 +144669,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.ComputesSimpleAngles (1 ms) +60: [ OK ] AngleModuleTest.ComputesSimpleAngles (2 ms) 60: [ RUN ] AngleModuleTest.ComputesDihedrals 60: Analyzed topology coordinates 60: @@ -144723,7 +144802,7 @@ 60: using another file format for your input. 60: 60: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (1 ms) -60: [----------] 11 tests from AngleModuleTest (16 ms total) +60: [----------] 11 tests from AngleModuleTest (17 ms total) 60: 60: [----------] 5 tests from ClustsizeTest 60: [ RUN ] ClustsizeTest.NoMolDefaultCutoff @@ -144743,7 +144822,7 @@ 60: Total number of atoms in clusters = 24 60: cmid: 1, cmax: 6, max_size: 6 60: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 -60: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (147 ms) +60: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (1 ms) 60: [ RUN ] ClustsizeTest.MolDefaultCutoff 60: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -144752,7 +144831,7 @@ 60: Total number of atoms in clusters = 8 60: cmid: 2, cmax: 4, max_size: 2 60: 50%100%cmid: 2, cmax: 6, max_size: 2 -60: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (247 ms) +60: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (52 ms) 60: [ RUN ] ClustsizeTest.MolShortCutoff 60: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -144761,7 +144840,7 @@ 60: Total number of atoms in clusters = 8 60: cmid: 1, cmax: 6, max_size: 2 60: 50%100%cmid: 2, cmax: 6, max_size: 2 -60: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (590 ms) +60: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (53 ms) 60: [ RUN ] ClustsizeTest.MolCSize 60: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -144770,8 +144849,8 @@ 60: Total number of atoms in clusters = 8 60: cmid: 2, cmax: 4, max_size: 2 60: 50%100%cmid: 2, cmax: 6, max_size: 2 -60: 50%100%[ OK ] ClustsizeTest.MolCSize (243 ms) -60: [----------] 5 tests from ClustsizeTest (1231 ms total) +60: 50%100%[ OK ] ClustsizeTest.MolCSize (13 ms) +60: [----------] 5 tests from ClustsizeTest (123 ms total) 60: 60: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest 60: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp @@ -144803,10 +144882,10 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (6 ms) +60: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (1 ms) 60: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory 60: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory (0 ms) -60: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (10 ms total) +60: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (5 ms total) 60: 60: [----------] 4 tests from ConvertTrjModuleTest 60: [ RUN ] ConvertTrjModuleTest.WritesNormalOutput @@ -144814,20 +144893,20 @@ 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading frame 0 time 0.000 Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 -60: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (105 ms) +60: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (10 ms) 60: [ RUN ] ConvertTrjModuleTest.WritesAtomSubset 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading frame 0 time 0.000 Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 -60: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (70 ms) +60: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (10 ms) 60: [ RUN ] ConvertTrjModuleTest.WorksWithAtomAdding 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 24 atoms 60: Reading frame 1 time 0.000 Last frame 1 time 0.000 60: Analyzed 2 frames, last time 0.000 -60: [ OK ] ConvertTrjModuleTest.WorksWithAtomAdding (2 ms) +60: [ OK ] ConvertTrjModuleTest.WorksWithAtomAdding (3 ms) 60: [ RUN ] ConvertTrjModuleTest.WorksWithAtomsAndSelection 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -144835,7 +144914,7 @@ 60: Reading frame 1 time 0.000 Last frame 1 time 0.000 60: Analyzed 2 frames, last time 0.000 60: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (2 ms) -60: [----------] 4 tests from ConvertTrjModuleTest (180 ms total) +60: [----------] 4 tests from ConvertTrjModuleTest (26 ms total) 60: 60: [----------] 6 tests from DistanceModuleTest 60: [ RUN ] DistanceModuleTest.ComputesDistances @@ -144943,8 +145022,8 @@ 60: Number of samples: 10 60: Average distance: 1.82913 nm 60: Standard deviation: 0.78478 nm -60: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (8 ms) -60: [----------] 6 tests from DistanceModuleTest (34 ms total) +60: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (6 ms) +60: [----------] 6 tests from DistanceModuleTest (30 ms total) 60: 60: [----------] 2 tests from ExtractClusterModuleTest 60: [ RUN ] ExtractClusterModuleTest.WorksWithAllAtoms @@ -144952,13 +145031,13 @@ 60: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 60: Analyzed 26 frames, last time 0.050 60: There are 8 clusters containing 26 structures, highest framenr is 25 -60: [ OK ] ExtractClusterModuleTest.WorksWithAllAtoms (145 ms) +60: [ OK ] ExtractClusterModuleTest.WorksWithAllAtoms (4 ms) 60: [ RUN ] ExtractClusterModuleTest.WorksWithAtomSubset 60: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 60: Analyzed 26 frames, last time 0.050 60: There are 8 clusters containing 26 structures, highest framenr is 25 -60: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (3 ms) -60: [----------] 2 tests from ExtractClusterModuleTest (149 ms total) +60: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (4 ms) +60: [----------] 2 tests from ExtractClusterModuleTest (8 ms total) 60: 60: [----------] 2 tests from FreeVolumeModuleTest 60: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolume @@ -145027,7 +145106,7 @@ 60: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 60: Molecular van der Waals volume assuming homogeneity: 0.1256 +/- 0.0000 nm^3 60: Fractional free volume 0.194 +/- 0.000 -60: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (93 ms) +60: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (50 ms) 60: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolumeSelection 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) @@ -145084,8 +145163,8 @@ 60: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 60: Molecular van der Waals volume assuming homogeneity: 0.1247 +/- 0.0000 nm^3 60: Fractional free volume 0.200 +/- 0.000 -60: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (49 ms) -60: [----------] 2 tests from FreeVolumeModuleTest (143 ms total) +60: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (53 ms) +60: [----------] 2 tests from FreeVolumeModuleTest (104 ms total) 60: 60: [----------] 13 tests from MsdModuleTest 60: [ RUN ] MsdModuleTest.threeDimensionalDiffusion @@ -145101,7 +145180,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] MsdModuleTest.threeDimensionalDiffusion (16 ms) +60: [ OK ] MsdModuleTest.threeDimensionalDiffusion (1 ms) 60: [ RUN ] MsdModuleTest.twoDimensionalDiffusion 60: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 60: Analyzed 10 frames, last time 9.000 @@ -145143,7 +145222,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau (1 ms) +60: [ OK ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau (6 ms) 60: [ RUN ] MsdModuleTest.multipleGroupsWork 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_multipleGroupsWork.mdp]: @@ -145183,7 +145262,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to 2147303325 +60: Setting the LD random seed to -1099006465 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145212,7 +145291,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.multipleGroupsWork (28 ms) +60: [ OK ] MsdModuleTest.multipleGroupsWork (18 ms) 60: [ RUN ] MsdModuleTest.subPicosecondTrajectoryWorks 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_subPicosecondTrajectoryWorks.mdp]: @@ -145252,7 +145331,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 0.200 Reading frame 3 time 0.300 Reading frame 4 time 0.400 Reading frame 5 time 0.500 Reading frame 6 time 0.600 Reading frame 7 time 0.700 Reading frame 8 time 0.800 Reading frame 9 time 0.900 Reading frame 10 time 1.000 Reading frame 11 time 1.100 Reading frame 12 time 1.200 Reading frame 13 time 1.300 Reading frame 14 time 1.400 Reading frame 15 time 1.500 Reading frame 16 time 1.600 Reading frame 17 time 1.700 Reading frame 18 time 1.800 Reading frame 19 time 1.900 Reading frame 20 time 2.000 Last frame 20 time 2.000 60: Analyzed 21 frames, last time 2.000 -60: Setting the LD random seed to -2951314 +60: Setting the LD random seed to -5294163 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145281,7 +145360,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.subPicosecondTrajectoryWorks (220 ms) +60: [ OK ] MsdModuleTest.subPicosecondTrajectoryWorks (19 ms) 60: [ RUN ] MsdModuleTest.trestartLessThanDt 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.mdp]: @@ -145317,7 +145396,7 @@ 60: There were 5 NOTEs 60: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) -60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to 1533868343 +60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -159387795 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145346,7 +145425,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.trestartLessThanDt (244 ms) +60: [ OK ] MsdModuleTest.trestartLessThanDt (19 ms) 60: [ RUN ] MsdModuleTest.trestartGreaterThanDt 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.mdp]: @@ -145384,7 +145463,7 @@ 60: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to 1979607039 +60: Setting the LD random seed to 871878618 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145413,7 +145492,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.trestartGreaterThanDt (33 ms) +60: [ OK ] MsdModuleTest.trestartGreaterThanDt (21 ms) 60: [ RUN ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.mdp]: @@ -145449,7 +145528,7 @@ 60: There were 5 NOTEs 60: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) -60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to 2147331811 +60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -1477001350 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145478,7 +145557,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt (127 ms) +60: [ OK ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt (19 ms) 60: [ RUN ] MsdModuleTest.molTest 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.mdp]: @@ -145516,7 +145595,7 @@ 60: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to 1675329530 +60: Setting the LD random seed to -17080468 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145545,7 +145624,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.molTest (124 ms) +60: [ OK ] MsdModuleTest.molTest (18 ms) 60: [ RUN ] MsdModuleTest.beginFit 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_beginFit.mdp]: @@ -145585,7 +145664,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -1245913346 +60: Setting the LD random seed to 1056700249 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145614,7 +145693,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.beginFit (89 ms) +60: [ OK ] MsdModuleTest.beginFit (37 ms) 60: [ RUN ] MsdModuleTest.endFit 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.mdp]: @@ -145654,7 +145733,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -1214251605 +60: Setting the LD random seed to -352586889 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145683,7 +145762,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.endFit (152 ms) +60: [ OK ] MsdModuleTest.endFit (79 ms) 60: [ RUN ] MsdModuleTest.notEnoughPointsForFitErrorEstimate 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_notEnoughPointsForFitErrorEstimate.mdp]: @@ -145726,7 +145805,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to 1606352371 +60: Setting the LD random seed to -1611666081 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145755,8 +145834,8 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (170 ms) -60: [----------] 13 tests from MsdModuleTest (1214 ms total) +60: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (63 ms) +60: [----------] 13 tests from MsdModuleTest (309 ms total) 60: 60: [----------] 9 tests from PairDistanceModuleTest 60: [ RUN ] PairDistanceModuleTest.ComputesAllDistances @@ -145771,7 +145850,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] PairDistanceModuleTest.ComputesAllDistances (1 ms) +60: [ OK ] PairDistanceModuleTest.ComputesAllDistances (2 ms) 60: [ RUN ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff 60: Analyzed topology coordinates 60: @@ -145784,7 +145863,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff (1 ms) +60: [ OK ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff (2 ms) 60: [ RUN ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff 60: Analyzed topology coordinates 60: @@ -145797,7 +145876,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff (1 ms) +60: [ OK ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff (2 ms) 60: [ RUN ] PairDistanceModuleTest.ComputesMaxDistance 60: Analyzed topology coordinates 60: @@ -145836,7 +145915,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff (1 ms) +60: [ OK ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff (3 ms) 60: [ RUN ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff 60: Analyzed topology coordinates 60: @@ -145849,7 +145928,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff (1 ms) +60: [ OK ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff (6 ms) 60: [ RUN ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten 60: Analyzed topology coordinates 60: @@ -145862,7 +145941,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten (1 ms) +60: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten (2 ms) 60: [ RUN ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup 60: Analyzed topology coordinates 60: @@ -145876,7 +145955,7 @@ 60: using another file format for your input. 60: 60: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (1 ms) -60: [----------] 9 tests from PairDistanceModuleTest (13 ms total) +60: [----------] 9 tests from PairDistanceModuleTest (25 ms total) 60: 60: [----------] 5 tests from RdfModuleTest 60: [ RUN ] RdfModuleTest.BasicTest @@ -145891,12 +145970,12 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] RdfModuleTest.BasicTest (12 ms) +60: [ OK ] RdfModuleTest.BasicTest (16 ms) 60: [ RUN ] RdfModuleTest.SelectionsSolelyFromIndexFileWork 60: Reading frames from gro file '216H2O,WATJP01,SPC216,SPC-MODEL,300K,BOX(M)=1.86206NM,WFVG,MAR. 1984', 648 atoms. 60: Reading frame 0 time 0.000 Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 -60: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (11 ms) +60: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (13 ms) 60: [ RUN ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork 60: Analyzed topology coordinates 60: @@ -145935,8 +146014,8 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] RdfModuleTest.CalculatesXY (13 ms) -60: [----------] 5 tests from RdfModuleTest (55 ms total) +60: [ OK ] RdfModuleTest.CalculatesXY (14 ms) +60: [----------] 5 tests from RdfModuleTest (62 ms total) 60: 60: [----------] 5 tests from SasaModuleTest 60: [ RUN ] SasaModuleTest.BasicTest @@ -145982,7 +146061,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates -60: [ OK ] SasaModuleTest.BasicTest (5 ms) +60: [ OK ] SasaModuleTest.BasicTest (6 ms) 60: [ RUN ] SasaModuleTest.HandlesSelectedResidues 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -146026,7 +146105,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates -60: [ OK ] SasaModuleTest.HandlesSelectedResidues (3 ms) +60: [ OK ] SasaModuleTest.HandlesSelectedResidues (16 ms) 60: [ RUN ] SasaModuleTest.WritesConnollySurfaceWithSolute 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -146114,7 +146193,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates -60: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (4 ms) +60: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (6 ms) 60: [ RUN ] SasaModuleTest.HandlesDynamicCalculationGroup 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -146158,8 +146237,8 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates -60: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (4 ms) -60: [----------] 5 tests from SasaModuleTest (21 ms total) +60: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (8 ms) +60: [----------] 5 tests from SasaModuleTest (41 ms total) 60: 60: [----------] 8 tests from SelectModuleTest 60: [ RUN ] SelectModuleTest.BasicTest @@ -146191,7 +146270,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput (1 ms) +60: [ OK ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput (2 ms) 60: [ RUN ] SelectModuleTest.HandlesPDBOutputWithPDBInput 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -146236,7 +146315,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] SelectModuleTest.HandlesSelectedPDBOutput (1 ms) +60: [ OK ] SelectModuleTest.HandlesSelectedPDBOutput (2 ms) 60: [ RUN ] SelectModuleTest.NormalizesSizes 60: Analyzed topology coordinates 60: @@ -146276,7 +146355,7 @@ 60: using another file format for your input. 60: 60: [ OK ] SelectModuleTest.WritesResidueIndices (1 ms) -60: [----------] 8 tests from SelectModuleTest (13 ms total) +60: [----------] 8 tests from SelectModuleTest (15 ms total) 60: 60: [----------] 10 tests from SurfaceAreaTest 60: [ RUN ] SurfaceAreaTest.ComputesSinglePoint @@ -146299,7 +146378,7 @@ 60: [ OK ] SurfaceAreaTest.Computes100PointsWithRectangularPBC (1 ms) 60: [ RUN ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC 60: [ OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (1 ms) -60: [----------] 10 tests from SurfaceAreaTest (7 ms total) +60: [----------] 10 tests from SurfaceAreaTest (6 ms total) 60: 60: [----------] 4 tests from TopologyInformation 60: [ RUN ] TopologyInformation.CantWorkWithoutReadingAFile @@ -146361,7 +146440,7 @@ 60: There were 4 NOTEs 60: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) -60: Setting the LD random seed to -84083717 +60: Setting the LD random seed to -10485774 60: 60: Generated 330891 of the 330891 non-bonded parameter combinations 60: @@ -146375,8 +146454,8 @@ 60: Analysing Protein... 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (345 ms) -60: [----------] 4 tests from TopologyInformation (348 ms total) +60: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (299 ms) +60: [----------] 4 tests from TopologyInformation (301 ms total) 60: 60: [----------] 4 tests from TrajectoryModuleTest 60: [ RUN ] TrajectoryModuleTest.BasicTest @@ -146408,7 +146487,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] TrajectoryModuleTest.PlotsXOnly (1 ms) +60: [ OK ] TrajectoryModuleTest.PlotsXOnly (4 ms) 60: [ RUN ] TrajectoryModuleTest.HandlesNoVelocities 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -146439,7 +146518,7 @@ 60: using another file format for your input. 60: 60: [ OK ] TrajectoryModuleTest.HandlesNoForces (1 ms) -60: [----------] 4 tests from TrajectoryModuleTest (6 ms total) +60: [----------] 4 tests from TrajectoryModuleTest (8 ms total) 60: 60: [----------] 5 tests from UnionFinderTest 60: [ RUN ] UnionFinderTest.WorksEmpty @@ -146492,7 +146571,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/0 (76 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/0 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/1 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146525,7 +146604,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/1 (81 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/1 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/2 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146591,7 +146670,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/3 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/3 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/4 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146657,7 +146736,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/5 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/5 (88 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/6 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146690,7 +146769,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/6 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/6 (17 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/7 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146723,7 +146802,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/7 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/7 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/8 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146756,7 +146835,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/8 (116 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/8 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/9 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146789,7 +146868,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/9 (75 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/9 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/10 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146822,7 +146901,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/10 (15 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/10 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/11 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146855,7 +146934,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/11 (15 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/11 (20 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/12 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146888,7 +146967,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/12 (39 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/12 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/13 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146921,7 +147000,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/13 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/13 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/14 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146954,7 +147033,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/14 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/14 (18 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/15 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146987,7 +147066,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/15 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/15 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/16 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147020,7 +147099,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/16 (15 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/16 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/17 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147053,7 +147132,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/17 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/17 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/18 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147086,7 +147165,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/18 (67 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/18 (20 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/19 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147119,7 +147198,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/19 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/19 (20 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/20 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147152,7 +147231,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/20 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/20 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/21 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147185,7 +147264,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/21 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/21 (17 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/22 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147218,7 +147297,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/22 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/22 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/23 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147284,7 +147363,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/24 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/24 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/25 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147317,7 +147396,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/25 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/25 (16 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/26 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147350,7 +147429,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/26 (132 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/26 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/27 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147416,7 +147495,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/28 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/28 (16 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/29 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147449,7 +147528,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/29 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/29 (18 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/30 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147482,7 +147561,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/30 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/30 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/31 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147515,7 +147594,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/31 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/31 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/32 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147548,7 +147627,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/32 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/32 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/33 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147581,7 +147660,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/33 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/33 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/34 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147614,7 +147693,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/34 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/34 (20 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/35 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147647,7 +147726,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/35 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/35 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/36 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147680,7 +147759,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/36 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/36 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/37 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147713,7 +147792,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/37 (114 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/37 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/38 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147746,7 +147825,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/38 (15 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/38 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/39 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147779,7 +147858,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/39 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/39 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/40 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147812,7 +147891,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/40 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/40 (36 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/41 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147845,7 +147924,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/41 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/41 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/42 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147878,7 +147957,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/42 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/42 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/43 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147911,7 +147990,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/43 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/43 (17 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/44 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147944,7 +148023,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/44 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/44 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/45 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148010,7 +148089,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/46 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/46 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/47 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148043,7 +148122,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/47 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/47 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/48 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148076,7 +148155,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/48 (103 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/48 (16 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/49 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148109,7 +148188,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/49 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/49 (16 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/50 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148142,7 +148221,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/50 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/50 (21 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/51 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148208,7 +148287,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/52 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/52 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/53 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148241,7 +148320,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/53 (32 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/53 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/54 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148274,7 +148353,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/54 (72 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/54 (176 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/55 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148307,7 +148386,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/55 (71 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/55 (77 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/56 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148340,7 +148419,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/56 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/56 (17 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/57 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148373,7 +148452,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/57 (55 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/57 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/58 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148406,7 +148485,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/58 (136 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/58 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/59 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148439,7 +148518,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/59 (90 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/59 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/60 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148472,7 +148551,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/60 (71 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/60 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/61 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148505,7 +148584,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/61 (53 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/61 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/62 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148538,7 +148617,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/62 (189 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/62 (85 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/63 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148571,7 +148650,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/63 (110 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/63 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/64 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148604,7 +148683,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/64 (46 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/64 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/65 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148637,7 +148716,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/65 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/65 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/66 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148670,7 +148749,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/66 (36 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/66 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/67 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148703,7 +148782,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/67 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/67 (119 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/68 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148769,7 +148848,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/69 (59 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/69 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/70 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148802,7 +148881,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/70 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/70 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/71 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148835,7 +148914,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/71 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/71 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/72 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148868,7 +148947,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/72 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/72 (87 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/73 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148901,7 +148980,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/73 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/73 (38 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/74 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149033,7 +149112,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/77 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/77 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/78 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149066,7 +149145,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/78 (67 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/78 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/79 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149099,7 +149178,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/79 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/79 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/80 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149132,7 +149211,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/80 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/80 (16 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/81 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149165,7 +149244,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/81 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/81 (20 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/82 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149198,7 +149277,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/82 (86 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/82 (26 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/83 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149231,7 +149310,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/83 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/83 (28 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/84 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149264,7 +149343,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/84 (89 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/84 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/85 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149297,7 +149376,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/85 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/85 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/86 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149330,7 +149409,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/86 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/86 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/87 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149396,7 +149475,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/88 (28 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/88 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/89 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149429,7 +149508,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/89 (17 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/89 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/90 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149462,7 +149541,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/90 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/90 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/91 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149495,7 +149574,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/91 (96 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/91 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/92 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149528,7 +149607,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/92 (94 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/92 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/93 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149561,7 +149640,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/93 (166 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/93 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/94 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149594,7 +149673,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/94 (170 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/94 (18 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/95 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149660,7 +149739,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/96 (80 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/96 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/97 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149693,7 +149772,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/97 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/97 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/98 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149792,7 +149871,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/100 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/100 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/101 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149825,7 +149904,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/101 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/101 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/102 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149891,7 +149970,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/103 (282 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/103 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/104 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149924,7 +150003,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/104 (95 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/104 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/105 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149957,7 +150036,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/105 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/105 (17 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/106 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149990,7 +150069,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/106 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/106 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/107 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150023,7 +150102,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/107 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/107 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/108 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150056,7 +150135,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/108 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/108 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/109 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150089,7 +150168,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/109 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/109 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/110 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150155,7 +150234,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/111 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/111 (28 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/112 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150188,7 +150267,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/112 (120 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/112 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/113 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150254,7 +150333,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/114 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/114 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/115 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150320,7 +150399,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/116 (28 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/116 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/117 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150353,7 +150432,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/117 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/117 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/118 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150386,7 +150465,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/118 (28 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/118 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/119 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150419,7 +150498,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/119 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/119 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/120 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150452,7 +150531,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/120 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/120 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/121 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150518,7 +150597,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/122 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/122 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/123 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150551,7 +150630,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/123 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/123 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/124 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150584,7 +150663,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/124 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/124 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/125 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150617,7 +150696,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/125 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/125 (18 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/126 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150683,7 +150762,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/127 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/127 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/128 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -150716,7 +150795,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/128 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/128 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/129 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -150782,7 +150861,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/130 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/130 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/131 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -150815,7 +150894,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/131 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/131 (132 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/132 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -150980,7 +151059,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/136 (27 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/136 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/137 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151013,7 +151092,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/137 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/137 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/138 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151046,7 +151125,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/138 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/138 (131 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/139 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151079,7 +151158,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/139 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/139 (17 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/140 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151145,7 +151224,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/141 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/141 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/142 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151178,7 +151257,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/142 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/142 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/143 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151211,7 +151290,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/143 (31 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/143 (131 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/144 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151244,7 +151323,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/144 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/144 (86 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/145 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151277,7 +151356,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/145 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/145 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/146 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151310,7 +151389,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/146 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/146 (43 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/147 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151343,7 +151422,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/147 (15 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/147 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/148 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151376,7 +151455,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/148 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/148 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/149 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151442,7 +151521,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/150 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/150 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/151 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151475,7 +151554,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/151 (15 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/151 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/152 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151508,7 +151587,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/152 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/152 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/153 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151541,7 +151620,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/153 (18 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/153 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/154 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151574,7 +151653,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/154 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/154 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/155 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151607,7 +151686,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/155 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/155 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/156 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151640,7 +151719,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/156 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/156 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/157 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151673,7 +151752,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/157 (19 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/157 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/158 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151706,7 +151785,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/158 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/158 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/159 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151739,7 +151818,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/159 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/159 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/160 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151772,7 +151851,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/160 (18 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/160 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/161 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151805,7 +151884,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/161 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/161 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/162 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151838,7 +151917,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/162 (19 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/162 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/163 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151871,7 +151950,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/163 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/163 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/164 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151904,7 +151983,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/164 (16 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/164 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/165 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151937,7 +152016,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/165 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/165 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/166 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152036,7 +152115,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/168 (47 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/168 (27 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/169 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152069,7 +152148,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/169 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/169 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/170 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152102,7 +152181,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/170 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/170 (69 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/171 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152168,7 +152247,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/172 (20 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/172 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/173 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152201,7 +152280,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/173 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/173 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/174 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152234,7 +152313,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/174 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/174 (66 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/175 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152267,7 +152346,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/175 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/175 (21 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/176 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152300,7 +152379,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/176 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/176 (66 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/177 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152333,7 +152412,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/177 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/177 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/178 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152366,7 +152445,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/178 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/178 (70 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/179 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152432,7 +152511,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/180 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/180 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/181 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152498,7 +152577,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/182 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/182 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/183 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152564,7 +152643,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/184 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/184 (46 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/185 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152630,7 +152709,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/186 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/186 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/187 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152762,7 +152841,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/190 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/190 (23 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/191 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152795,8 +152874,8 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/191 (9 ms) -60: [----------] 192 tests from MoleculeTests/DsspModuleTest (5343 ms total) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/191 (11 ms) +60: [----------] 192 tests from MoleculeTests/DsspModuleTest (3984 ms total) 60: 60: [----------] 3 tests from GyrateTests/GyrateModuleTest 60: [ RUN ] GyrateTests/GyrateModuleTest.Works/0 @@ -152804,20 +152883,20 @@ 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 -60: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (4 ms) +60: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (53 ms) 60: [ RUN ] GyrateTests/GyrateModuleTest.Works/1 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 -60: [ OK ] GyrateTests/GyrateModuleTest.Works/1 (4 ms) +60: [ OK ] GyrateTests/GyrateModuleTest.Works/1 (5 ms) 60: [ RUN ] GyrateTests/GyrateModuleTest.Works/2 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 -60: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (4 ms) -60: [----------] 3 tests from GyrateTests/GyrateModuleTest (13 ms total) +60: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (9 ms) +60: [----------] 3 tests from GyrateTests/GyrateModuleTest (69 ms total) 60: 60: [----------] 96 tests from HBondTests/HbondModuleTest 60: [ RUN ] HBondTests/HbondModuleTest.Works/0 @@ -152837,7 +152916,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/0 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/0 (65 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/1 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152855,7 +152934,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/1 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/1 (13 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/2 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152873,7 +152952,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/2 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/2 (230 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/3 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152891,7 +152970,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/3 (16 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/3 (18 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/4 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152909,7 +152988,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/4 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/4 (12 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/5 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152927,7 +153006,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/5 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/5 (10 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/6 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152945,7 +153024,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/6 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/6 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/7 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152963,7 +153042,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/7 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/7 (10 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/8 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152981,7 +153060,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/8 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/8 (8 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/9 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152999,7 +153078,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/9 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/9 (18 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/10 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153017,7 +153096,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/10 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/10 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/11 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153035,7 +153114,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/11 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/11 (18 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/12 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153071,7 +153150,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/13 (85 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/13 (15 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/14 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153089,7 +153168,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/14 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/14 (14 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/15 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153107,7 +153186,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/15 (11 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/15 (8 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/16 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153143,7 +153222,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/17 (8 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/17 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/18 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153161,7 +153240,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/18 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/18 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/19 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153215,7 +153294,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/21 (104 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/21 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/22 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153233,7 +153312,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/22 (15 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/22 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/23 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153251,7 +153330,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/23 (10 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/23 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/24 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153269,7 +153348,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/24 (8 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/24 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/25 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153287,7 +153366,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/25 (8 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/25 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/26 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153305,7 +153384,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/26 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/26 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/27 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153323,7 +153402,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/27 (8 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/27 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/28 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153341,7 +153420,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/28 (8 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/28 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/29 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153359,7 +153438,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/29 (9 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/29 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/30 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153377,7 +153456,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/30 (9 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/30 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/31 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153395,7 +153474,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/31 (8 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/31 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/32 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153414,7 +153493,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/32 (39 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/32 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/33 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153452,7 +153531,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/34 (42 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/34 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/35 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153471,7 +153550,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/35 (41 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/35 (44 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/36 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153490,7 +153569,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/36 (40 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/36 (50 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/37 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153509,7 +153588,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/37 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/37 (45 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/38 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153528,7 +153607,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/38 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/38 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/39 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153547,7 +153626,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/39 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/39 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/40 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153566,7 +153645,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/40 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/40 (47 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/41 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153585,7 +153664,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/41 (40 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/41 (35 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/42 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153604,7 +153683,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/42 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/42 (39 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/43 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153623,7 +153702,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/43 (312 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/43 (34 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/44 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153642,7 +153721,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/44 (293 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/44 (46 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/45 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153661,7 +153740,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/45 (207 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/45 (35 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/46 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153680,7 +153759,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/46 (187 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/46 (35 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/47 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153699,7 +153778,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/47 (32 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/47 (35 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/48 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153719,7 +153798,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/48 (214 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/48 (46 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/49 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153739,7 +153818,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/49 (158 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/49 (35 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/50 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153759,7 +153838,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/50 (130 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/50 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/51 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153779,7 +153858,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/51 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/51 (61 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/52 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153799,7 +153878,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/52 (34 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/52 (44 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/53 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153819,7 +153898,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/53 (111 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/53 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/54 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153839,7 +153918,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/54 (140 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/54 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/55 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153859,7 +153938,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/55 (142 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/55 (35 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/56 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153879,7 +153958,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/56 (190 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/56 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/57 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153899,7 +153978,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/57 (89 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/57 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/58 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153919,7 +153998,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/58 (147 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/58 (66 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/59 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153939,7 +154018,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/59 (112 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/59 (35 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/60 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153959,7 +154038,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/60 (168 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/60 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/61 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153979,7 +154058,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/61 (34 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/61 (40 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/62 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153999,7 +154078,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/62 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/62 (44 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/63 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154019,7 +154098,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/63 (124 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/63 (35 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/64 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154037,7 +154116,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/64 (159 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/64 (63 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/65 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154055,7 +154134,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/65 (242 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/65 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/66 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154073,7 +154152,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/66 (209 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/66 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/67 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154091,7 +154170,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/67 (149 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/67 (35 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/68 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154109,7 +154188,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/68 (175 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/68 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/69 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154127,7 +154206,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/69 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/69 (57 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/70 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154145,7 +154224,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/70 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/70 (114 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/71 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154163,7 +154242,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/71 (34 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/71 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/72 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154181,7 +154260,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/72 (303 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/72 (115 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/73 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154199,7 +154278,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/73 (174 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/73 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/74 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154217,7 +154296,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/74 (160 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/74 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/75 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154235,7 +154314,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/75 (144 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/75 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/76 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154253,7 +154332,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/76 (146 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/76 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/77 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154271,7 +154350,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/77 (365 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/77 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/78 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154289,7 +154368,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/78 (157 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/78 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/79 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154307,7 +154386,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/79 (177 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/79 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/80 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154325,7 +154404,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/80 (110 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/80 (35 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/81 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154343,7 +154422,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/81 (214 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/81 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/82 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154361,7 +154440,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/82 (185 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/82 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/83 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154379,7 +154458,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/83 (147 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/83 (35 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/84 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154397,7 +154476,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/84 (143 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/84 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/85 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154415,7 +154494,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/85 (34 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/85 (64 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/86 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154433,7 +154512,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/86 (159 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/86 (61 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/87 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154451,7 +154530,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/87 (189 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/87 (72 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/88 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154469,7 +154548,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/88 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/88 (61 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/89 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154487,7 +154566,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/89 (106 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/89 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/90 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154505,7 +154584,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/90 (220 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/90 (43 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/91 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154523,7 +154602,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/91 (171 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/91 (40 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/92 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154541,7 +154620,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/92 (53 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/92 (64 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/93 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154559,7 +154638,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/93 (42 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/93 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/94 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154577,7 +154656,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/94 (81 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/94 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/95 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154595,8 +154674,8 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/95 (152 ms) -60: [----------] 96 tests from HBondTests/HbondModuleTest (8769 ms total) +60: [ OK ] HBondTests/HbondModuleTest.Works/95 (37 ms) +60: [----------] 96 tests from HBondTests/HbondModuleTest (3719 ms total) 60: 60: [----------] 4 tests from MoleculeTests/ScatteringModule 60: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/0 @@ -154654,7 +154733,7 @@ 60: DOI: 10.1107/S0567739468000550 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (231 ms) +60: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (280 ms) 60: [ RUN ] MoleculeTests/ScatteringModule.MCMode/0 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 60: Last frame 0 time 0.000 @@ -154710,13 +154789,13 @@ 60: DOI: 10.1107/S0567739468000550 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (45 ms) -60: [----------] 4 tests from MoleculeTests/ScatteringModule (290 ms total) +60: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (43 ms) +60: [----------] 4 tests from MoleculeTests/ScatteringModule (338 ms total) 60: 60: [----------] Global test environment tear-down -60: [==========] 393 tests from 21 test suites ran. (17864 ms total) +60: [==========] 393 tests from 21 test suites ran. (9197 ms total) 60: [ PASSED ] 393 tests. -60/92 Test #60: TrajectoryAnalysisUnitTests ............... Passed 17.89 sec +60/92 Test #60: TrajectoryAnalysisUnitTests ............... Passed 9.22 sec test 61 Start 61: EnergyAnalysisUnitTests @@ -154741,8 +154820,8 @@ 61: 61: 61: Wrote 8 lambda values with 101 samples as 808 dH data blocks to /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/energyanalysis/tests/Testing/Temporary/DhdlTest_ExtractDhdl_dhdl.xvg -61: [ OK ] DhdlTest.ExtractDhdl (93 ms) -61: [----------] 1 test from DhdlTest (93 ms total) +61: [ OK ] DhdlTest.ExtractDhdl (12 ms) +61: [----------] 1 test from DhdlTest (12 ms total) 61: 61: [----------] 1 test from OriresTest 61: [ RUN ] OriresTest.ExtractOrires @@ -154753,8 +154832,8 @@ 61: End your selection with 0 61: Selecting all 7 orientation restraints 61: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Reading energy frame 2 time 0.004 Reading energy frame 3 time 0.006 Reading energy frame 4 time 0.008 Reading energy frame 5 time 0.010 Reading energy frame 6 time 0.012 Reading energy frame 7 time 0.014 Reading energy frame 8 time 0.016 Reading energy frame 9 time 0.018 Reading energy frame 10 time 0.020 Last energy frame read 10 time 0.020 -61: [ OK ] OriresTest.ExtractOrires (10 ms) -61: [----------] 1 test from OriresTest (10 ms total) +61: [ OK ] OriresTest.ExtractOrires (29 ms) +61: [----------] 1 test from OriresTest (29 ms total) 61: 61: [----------] 5 tests from EnergyTest 61: [ RUN ] EnergyTest.ExtractEnergy @@ -154785,7 +154864,7 @@ 61: Potential -34142.2 39 228.993 -62.8906 (kJ/mol) 61: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 61: Total Energy -28009.8 39 258.637 -63.1577 (kJ/mol) -61: [ OK ] EnergyTest.ExtractEnergy (3 ms) +61: [ OK ] EnergyTest.ExtractEnergy (2 ms) 61: [ RUN ] EnergyTest.ExtractEnergyByNumber 61: Opened /build/reproducible-path/gromacs-2025.3/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: @@ -154814,7 +154893,7 @@ 61: Coul. recip. 302.771 2.8 17.5152 12.5403 (kJ/mol) 61: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 61: Pres. DC -268.49 3 8.52175 13.2804 (bar) -61: [ OK ] EnergyTest.ExtractEnergyByNumber (5 ms) +61: [ OK ] EnergyTest.ExtractEnergyByNumber (16 ms) 61: [ RUN ] EnergyTest.ExtractEnergyMixed 61: Opened /build/reproducible-path/gromacs-2025.3/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: @@ -154844,7 +154923,7 @@ 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: Box-Z 2.92457 0.0054 0.0151558 0.0234974 (nm) 61: Volume 25.0162 0.14 0.386769 0.598615 (nm^3) -61: [ OK ] EnergyTest.ExtractEnergyMixed (4 ms) +61: [ OK ] EnergyTest.ExtractEnergyMixed (2 ms) 61: [ RUN ] EnergyTest.ExtractEnergyWithNumberInName 61: Opened /build/reproducible-path/gromacs-2025.3/src/gromacs/energyanalysis/tests/ener_numberInName.edr as single precision energy file 61: @@ -154871,7 +154950,7 @@ 61: Energy Average Err.Est. RMSD Tot-Drift 61: ------------------------------------------------------------------------------- 61: 1/Viscosity 57767.2 -- 10666.2 -25998 (m s/kg) -61: [ OK ] EnergyTest.ExtractEnergyWithNumberInName (2 ms) +61: [ OK ] EnergyTest.ExtractEnergyWithNumberInName (0 ms) 61: [ RUN ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber 61: Opened /build/reproducible-path/gromacs-2025.3/src/gromacs/energyanalysis/tests/ener_numberInName.edr as single precision energy file 61: @@ -154900,7 +154979,7 @@ 61: LJ (SR) -14.1095 -- 0.384124 0.932214 (kJ/mol) 61: 1/Viscosity 57767.2 -- 10666.2 -25998 (m s/kg) 61: [ OK ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber (0 ms) -61: [----------] 5 tests from EnergyTest (17 ms total) +61: [----------] 5 tests from EnergyTest (23 ms total) 61: 61: [----------] 3 tests from ViscosityTest 61: [ RUN ] ViscosityTest.EinsteinViscosity @@ -154926,7 +155005,7 @@ 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: 61: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -61: [ OK ] ViscosityTest.EinsteinViscosity (45 ms) +61: [ OK ] ViscosityTest.EinsteinViscosity (175 ms) 61: [ RUN ] ViscosityTest.EinsteinViscosityIntegral 61: Opened /build/reproducible-path/gromacs-2025.3/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 @@ -154950,7 +155029,7 @@ 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: 61: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -61: [ OK ] ViscosityTest.EinsteinViscosityIntegral (43 ms) +61: [ OK ] ViscosityTest.EinsteinViscosityIntegral (98 ms) 61: [ RUN ] ViscosityTest.EinsteinViscosityDefaultArguments 61: Opened /build/reproducible-path/gromacs-2025.3/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 @@ -154974,13 +155053,13 @@ 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: 61: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -61: [ OK ] ViscosityTest.EinsteinViscosityDefaultArguments (41 ms) -61: [----------] 3 tests from ViscosityTest (131 ms total) +61: [ OK ] ViscosityTest.EinsteinViscosityDefaultArguments (71 ms) +61: [----------] 3 tests from ViscosityTest (345 ms total) 61: 61: [----------] Global test environment tear-down -61: [==========] 12 tests from 5 test suites ran. (253 ms total) +61: [==========] 12 tests from 5 test suites ran. (410 ms total) 61: [ PASSED ] 12 tests. -61/92 Test #61: EnergyAnalysisUnitTests ................... Passed 0.27 sec +61/92 Test #61: EnergyAnalysisUnitTests ................... Passed 0.42 sec test 62 Start 62: ToolUnitTests @@ -155020,7 +155099,7 @@ 62: 62: 62: There were 4 NOTEs -62: Setting the LD random seed to -137520337 +62: Setting the LD random seed to -1082134561 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -155050,7 +155129,7 @@ 62: comm-mode = Linear 62: nstcomm = 100 62: bd-fric = 0 -62: ld-seed = -137520337 +62: ld-seed = -1082134561 62: emtol = 10 62: emstep = 0.01 62: niter = 20 @@ -157955,12 +158034,12 @@ 62: Compressed X: 156 (total 156 atoms) 62: Or. Res. Fit: 156 (total 156 atoms) 62: QMMM : 156 (total 156 atoms) -62: [ OK ] DumpTest.WorksWithTpr (43 ms) +62: [ OK ] DumpTest.WorksWithTpr (7 ms) 62: [ RUN ] DumpTest.WorksWithTprAndMdpWriting 62: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) -62: [ OK ] DumpTest.WorksWithTprAndMdpWriting (0 ms) -62: [----------] 2 tests from DumpTest (44 ms total) +62: [ OK ] DumpTest.WorksWithTprAndMdpWriting (1 ms) +62: [----------] 2 tests from DumpTest (8 ms total) 62: 62: [----------] 3 tests from HelpwritingTest 62: [ RUN ] HelpwritingTest.ConvertTprWritesHelp @@ -157969,7 +158048,7 @@ 62: [ OK ] HelpwritingTest.DumpWritesHelp (0 ms) 62: [ RUN ] HelpwritingTest.ReportMethodsWritesHelp 62: [ OK ] HelpwritingTest.ReportMethodsWritesHelp (0 ms) -62: [----------] 3 tests from HelpwritingTest (0 ms total) +62: [----------] 3 tests from HelpwritingTest (1 ms total) 62: 62: [----------] 7 tests from GmxMakeNdx 62: [ RUN ] GmxMakeNdx.WritesDefaultProteinIndexGroups @@ -158148,7 +158227,7 @@ 62: 62: > 62: [ OK ] GmxMakeNdx.Splitat (0 ms) -62: [----------] 7 tests from GmxMakeNdx (5 ms total) +62: [----------] 7 tests from GmxMakeNdx (6 ms total) 62: 62: [----------] 4 tests from ReportMethodsTest 62: @@ -158181,7 +158260,7 @@ 62: 62: 62: There were 4 NOTEs -62: Setting the LD random seed to 1577035071 +62: Setting the LD random seed to -1627439105 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -158201,7 +158280,7 @@ 62: [ OK ] ReportMethodsTest.WritesCorrectHeadersUnformatted (0 ms) 62: [ RUN ] ReportMethodsTest.WritesCorrectInformation 62: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ReportMethodsTest_lysozyme.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) -62: [ OK ] ReportMethodsTest.WritesCorrectInformation (0 ms) +62: [ OK ] ReportMethodsTest.WritesCorrectInformation (75 ms) 62: [ RUN ] ReportMethodsTest.ToolEndToEndTest 62: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ReportMethodsTest_lysozyme.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 62: section: Methods @@ -158214,8 +158293,8 @@ 62: The Cut-off algorithm was used for electrostatic interactions. 62: with a cut-off of 1 nm. 62: A single cut-off of 1.1 nm was used for Van der Waals interactions. -62: [ OK ] ReportMethodsTest.ToolEndToEndTest (4 ms) -62: [----------] 4 tests from ReportMethodsTest (4 ms total) +62: [ OK ] ReportMethodsTest.ToolEndToEndTest (3 ms) +62: [----------] 4 tests from ReportMethodsTest (79 ms total) 62: 62: [----------] 4 tests from ConvertTprTest 62: [ RUN ] ConvertTprTest.ExtendRuntimeExtensionTest @@ -158254,7 +158333,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended_again.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) -62: Setting the LD random seed to -541131012 +62: Setting the LD random seed to -877658738 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -158304,7 +158383,7 @@ 62: Run end step 200000 62: Run end time 200 ps 62: -62: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (282 ms) +62: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (411 ms) 62: [ RUN ] ConvertTprTest.UntilRuntimeExtensionTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.mdp]: @@ -158339,7 +158418,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_extended.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) -62: Setting the LD random seed to 1627324351 +62: Setting the LD random seed to -51981377 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -158371,7 +158450,7 @@ 62: Run end step 100000 62: Run end time 100 ps 62: -62: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (279 ms) +62: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (372 ms) 62: [ RUN ] ConvertTprTest.nstepRuntimeExtensionTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.mdp]: @@ -158407,7 +158486,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 62: Setting nsteps to 102 62: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_extended.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) -62: Setting the LD random seed to -218117161 +62: Setting the LD random seed to -1115685133 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -158438,7 +158517,7 @@ 62: Run end step 102 62: Run end time 0.102 ps 62: -62: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (289 ms) +62: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (326 ms) 62: [ RUN ] ConvertTprTest.generateVelocitiesTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.mdp]: @@ -158473,7 +158552,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_new_velocities.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) -62: Setting the LD random seed to 2129395551 +62: Setting the LD random seed to 2144255707 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -158487,8 +158566,8 @@ 62: Analysing Protein... 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] ConvertTprTest.generateVelocitiesTest (289 ms) -62: [----------] 4 tests from ConvertTprTest (1140 ms total) +62: [ OK ] ConvertTprTest.generateVelocitiesTest (471 ms) +62: [----------] 4 tests from ConvertTprTest (1582 ms total) 62: 62: [----------] 1 test from ConvertTprNoVelocityTest 62: [ RUN ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest @@ -158526,7 +158605,7 @@ 62: 62: There were 4 NOTEs 62: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest_lysozyme.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) -62: Setting the LD random seed to -70898185 +62: Setting the LD random seed to 1323811830 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -158538,8 +158617,8 @@ 62: Analysing Protein... 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest (298 ms) -62: [----------] 1 test from ConvertTprNoVelocityTest (298 ms total) +62: [ OK ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest (327 ms) +62: [----------] 1 test from ConvertTprNoVelocityTest (327 ms total) 62: 62: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr @@ -158586,7 +158665,7 @@ 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' -62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_xtc (2 ms) +62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_xtc (0 ms) 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_gro 62: Will write trr: Trajectory in portable xdr format 62: Group 0 ( System) has 6 elements @@ -158620,7 +158699,7 @@ 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' -62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_pdb (2 ms) +62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_pdb (0 ms) 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_g96 62: Will write trr: Trajectory in portable xdr format 62: Group 0 ( System) has 6 elements @@ -158634,7 +158713,7 @@ 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' -62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_g96 (0 ms) +62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_g96 (6 ms) 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_trr 62: Will write trr: Trajectory in portable xdr format 62: Group 0 ( System) has 6 elements @@ -158648,7 +158727,7 @@ 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' -62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_trr (2 ms) +62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_trr (0 ms) 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_tng 62: Will write trr: Trajectory in portable xdr format 62: Group 0 ( System) has 6 elements @@ -158664,7 +158743,7 @@ 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' -62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_tng (0 ms) +62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_tng (1 ms) 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_xtc 62: Will write trr: Trajectory in portable xdr format 62: Group 0 ( System) has 6 elements @@ -158726,8 +158805,8 @@ 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' -62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_g96 (2 ms) -62: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (19 ms total) +62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_g96 (0 ms) +62: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (18 ms total) 62: 62: [----------] 30 tests from Works/TrjconvDumpTest 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time__1_00 @@ -158771,7 +158850,7 @@ 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. -62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_1_00 (6 ms) +62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_1_00 (0 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_999999_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 @@ -158794,7 +158873,7 @@ 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. -62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time__1_00 (0 ms) +62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time__1_00 (1 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 @@ -158806,7 +158885,7 @@ 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. -62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_00 (0 ms) +62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_00 (1 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_30 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 @@ -158819,7 +158898,7 @@ 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. -62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_30 (0 ms) +62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_30 (1 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_1_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 @@ -158832,7 +158911,7 @@ 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. -62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_1_00 (0 ms) +62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_1_00 (1 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_999999_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 @@ -158845,7 +158924,7 @@ 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. -62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_999999_00 (0 ms) +62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_999999_00 (1 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time__1_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 @@ -158956,7 +159035,7 @@ 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. -62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_1_00 (0 ms) +62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_1_00 (1 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_999999_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. @@ -159093,12 +159172,12 @@ 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_999999_00 (0 ms) -62: [----------] 30 tests from Works/TrjconvDumpTest (24 ms total) +62: [----------] 30 tests from Works/TrjconvDumpTest (21 ms total) 62: 62: [----------] Global test environment tear-down -62: [==========] 63 tests from 8 test suites ran. (2108 ms total) +62: [==========] 63 tests from 8 test suites ran. (2640 ms total) 62: [ PASSED ] 63 tests. -62/92 Test #62: ToolUnitTests ............................. Passed 2.13 sec +62/92 Test #62: ToolUnitTests ............................. Passed 2.66 sec test 63 Start 63: ToolWithLeaksUnitTests @@ -159159,7 +159238,7 @@ 63: Reduced ilist LJ14 from 399 to 107 entries 63: Reduced block excls from 156 to 75 index-, 1828 to 635 a-entries 63: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_selectIndexTest_extended.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) -63: Setting the LD random seed to -1109671937 +63: Setting the LD random seed to 1048489916 63: 63: Generated 330891 of the 330891 non-bonded parameter combinations 63: @@ -159174,8 +159253,8 @@ 63: 63: This run will generate roughly 0 Mb of data 63: Selected 2: 'Protein-H' -63: [ OK ] ConvertTprTest.selectIndexTest (298 ms) -63: [----------] 1 test from ConvertTprTest (298 ms total) +63: [ OK ] ConvertTprTest.selectIndexTest (301 ms) +63: [----------] 1 test from ConvertTprTest (301 ms total) 63: 63: [----------] 1 test from ConvertTprNoVelocityTest 63: [ RUN ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity @@ -159232,7 +159311,7 @@ 63: Reduced ilist LJ14 from 399 to 107 entries 63: Reduced block excls from 156 to 75 index-, 1828 to 635 a-entries 63: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_selectIndexTestWithoutVelocity_extended.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) -63: Setting the LD random seed to -721420292 +63: Setting the LD random seed to -806758660 63: 63: Generated 330891 of the 330891 non-bonded parameter combinations 63: @@ -159245,8 +159324,8 @@ 63: 63: This run will generate roughly 0 Mb of data 63: Selected 2: 'Protein-H' -63: [ OK ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity (278 ms) -63: [----------] 1 test from ConvertTprNoVelocityTest (278 ms total) +63: [ OK ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity (275 ms) +63: [----------] 1 test from ConvertTprNoVelocityTest (275 ms total) 63: 63: [----------] Global test environment tear-down 63: [==========] 2 tests from 2 test suites ran. (577 ms total) @@ -159315,8 +159394,8 @@ 64: Converted a 4x3 matrix with 4 levels to reals 64: [ OK ] MatioTest.CanConvertToNewRealMatrix (0 ms) 64: [ RUN ] MatioTest.CanReadSingleMatrixAfterWriting -64: 33% 66%100% 33% 66%100%[ OK ] MatioTest.CanReadSingleMatrixAfterWriting (5 ms) -64: [----------] 4 tests from MatioTest (5 ms total) +64: 33% 66%100% 33% 66%100%[ OK ] MatioTest.CanReadSingleMatrixAfterWriting (1 ms) +64: [----------] 4 tests from MatioTest (1 ms total) 64: 64: [----------] 3 tests from MrcSerializer 64: [ RUN ] MrcSerializer.DefaultHeaderValuesAreSet @@ -159442,14 +159521,14 @@ 64: 64: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest 64: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/0 -64: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/0 (5 ms) +64: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/0 (0 ms) 64: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/1 64: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/1 (0 ms) 64: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 64: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 (0 ms) 64: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 64: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 (0 ms) -64: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (6 ms total) +64: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (1 ms total) 64: 64: [----------] 360 tests from FileTypeMatch/FileTypeTest 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/0 @@ -160182,13 +160261,13 @@ 64: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/2 64: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/2 (0 ms) 64: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/3 -64: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/3 (6 ms) -64: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (7 ms total) +64: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/3 (0 ms) +64: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (1 ms total) 64: 64: [----------] Global test environment tear-down -64: [==========] 421 tests from 17 test suites ran. (27 ms total) +64: [==========] 421 tests from 17 test suites ran. (12 ms total) 64: [ PASSED ] 421 tests. -64/92 Test #64: FileIOTests ............................... Passed 0.05 sec +64/92 Test #64: FileIOTests ............................... Passed 0.03 sec test 65 Start 65: SelectionUnitTests @@ -160258,7 +160337,7 @@ 65: [ OK ] IndexMapTest.MapsResidueBlocksWithMask (0 ms) 65: [ RUN ] IndexMapTest.HandlesMultipleRequests 65: [ OK ] IndexMapTest.HandlesMultipleRequests (0 ms) -65: [----------] 11 tests from IndexMapTest (2 ms total) +65: [----------] 11 tests from IndexMapTest (1 ms total) 65: 65: [----------] 3 tests from IndexGroupsAndNamesTest 65: [ RUN ] IndexGroupsAndNamesTest.containsNames @@ -160287,7 +160366,7 @@ 65: [ RUN ] NeighborhoodSearchTest.SimpleSelfPairsSearch 65: [ OK ] NeighborhoodSearchTest.SimpleSelfPairsSearch (0 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSelfPairsSearch -65: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (25 ms) +65: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (24 ms) 65: [ RUN ] NeighborhoodSearchTest.HandlesConcurrentSearches 65: [ OK ] NeighborhoodSearchTest.HandlesConcurrentSearches (0 ms) 65: [ RUN ] NeighborhoodSearchTest.HandlesNoPBC @@ -160300,7 +160379,7 @@ 65: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (2 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearchExclusions 65: [ OK ] NeighborhoodSearchTest.GridSearchExclusions (0 ms) -65: [----------] 15 tests from NeighborhoodSearchTest (62 ms total) +65: [----------] 15 tests from NeighborhoodSearchTest (61 ms total) 65: 65: [----------] 13 tests from PositionCalculationTest 65: [ RUN ] PositionCalculationTest.ComputesAtomPositions @@ -160398,7 +160477,7 @@ 65: [ OK ] SelectionCollectionTest.CanCopyEmptyCollection (0 ms) 65: [ RUN ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately 65: [ OK ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately (0 ms) -65: [----------] 33 tests from SelectionCollectionTest (8 ms total) +65: [----------] 33 tests from SelectionCollectionTest (10 ms total) 65: 65: [----------] 14 tests from SelectionCollectionInteractiveTest 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesBasicInput @@ -160429,7 +160508,7 @@ 65: [ OK ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively 65: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively (0 ms) -65: [----------] 14 tests from SelectionCollectionInteractiveTest (3 ms total) +65: [----------] 14 tests from SelectionCollectionInteractiveTest (4 ms total) 65: 65: [----------] 70 tests from SelectionCollectionDataTest 65: [ RUN ] SelectionCollectionDataTest.HandlesAllNone @@ -160485,7 +160564,7 @@ 65: [ RUN ] SelectionCollectionDataTest.HandlesPlusModifier 65: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesMergeModifier -65: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (0 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (1 ms) 65: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndCharges 65: [ OK ] SelectionCollectionDataTest.ComputesMassesAndCharges (0 ms) 65: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology @@ -160571,8 +160650,8 @@ 65: [ RUN ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent 65: [ OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (0 ms) 65: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation -65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (0 ms) -65: [----------] 70 tests from SelectionCollectionDataTest (33 ms total) +65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (1 ms) +65: [----------] 70 tests from SelectionCollectionDataTest (40 ms total) 65: 65: [----------] 17 tests from SelectionOptionTest 65: [ RUN ] SelectionOptionTest.ParsesSimpleSelection @@ -160609,7 +160688,7 @@ 65: [ OK ] SelectionOptionTest.HandlesDelayedOptionalSelection (0 ms) 65: [ RUN ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster 65: [ OK ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster (0 ms) -65: [----------] 17 tests from SelectionOptionTest (2 ms total) +65: [----------] 17 tests from SelectionOptionTest (4 ms total) 65: 65: [----------] 9 tests from SelectionFileOptionTest 65: [ RUN ] SelectionFileOptionTest.HandlesSingleSelectionOptionFromFile @@ -160630,12 +160709,12 @@ 65: [ OK ] SelectionFileOptionTest.GivesErrorWithNonExistentFile (0 ms) 65: [ RUN ] SelectionFileOptionTest.GivesErrorWithMultipleFiles 65: [ OK ] SelectionFileOptionTest.GivesErrorWithMultipleFiles (0 ms) -65: [----------] 9 tests from SelectionFileOptionTest (1 ms total) +65: [----------] 9 tests from SelectionFileOptionTest (2 ms total) 65: 65: [----------] Global test environment tear-down -65: [==========] 201 tests from 11 test suites ran. (119 ms total) +65: [==========] 201 tests from 11 test suites ran. (130 ms total) 65: [ PASSED ] 201 tests. -65/92 Test #65: SelectionUnitTests ........................ Passed 0.14 sec +65/92 Test #65: SelectionUnitTests ........................ Passed 0.15 sec test 66 Start 66: MdrunOutputTests @@ -160646,8 +160725,8 @@ 66: [----------] Global test environment set-up. 66: [----------] 1 test from MdrunTest 66: [ RUN ] MdrunTest.WritesHelp -66: [ OK ] MdrunTest.WritesHelp (39 ms) -66: [----------] 1 test from MdrunTest (39 ms total) +66: [ OK ] MdrunTest.WritesHelp (32 ms) +66: [----------] 1 test from MdrunTest (32 ms total) 66: 66: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput 66: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 @@ -160680,7 +160759,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc2' 66: 1 steps, 0.0 ps. -66: Setting the LD random seed to 2120972253 +66: Setting the LD random seed to 1874526206 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: @@ -160703,9 +160782,9 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.088 0.044 199.7 +66: Time: 0.436 0.218 199.9 66: (ns/day) (hour/ns) -66: Performance: 3.901 6.152 +66: Performance: 0.793 30.266 66: Reading frame 0 time 0.000 66: # Atoms 6 66: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -160720,7 +160799,7 @@ 66: Forces 0 66: Box 2 0.001 66: Checking file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.xtc -66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (53 ms) +66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (379 ms) 66: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 66: Generating 1-4 interactions: fudge = 0.5 66: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -160751,7 +160830,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc2' 66: 1 steps, 0.0 ps. -66: Setting the LD random seed to -1111709601 +66: Setting the LD random seed to -67569713 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: @@ -160774,9 +160853,9 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.181 0.091 199.8 +66: Time: 0.101 0.051 199.8 66: (ns/day) (hour/ns) -66: Performance: 1.903 12.610 +66: Performance: 3.406 7.046 66: Reading frame 0 time 0.000 66: # Atoms 6 66: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -160791,7 +160870,7 @@ 66: Forces 0 66: Box 2 0.001 66: Checking file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.xtc -66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (99 ms) +66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (57 ms) 66: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 66: Generating 1-4 interactions: fudge = 0.5 66: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -160822,7 +160901,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc2' 66: 1 steps, 0.0 ps. -66: Setting the LD random seed to -945332225 +66: Setting the LD random seed to -271977517 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: @@ -160845,9 +160924,9 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.041 0.020 199.4 +66: Time: 0.143 0.072 199.8 66: (ns/day) (hour/ns) -66: Performance: 8.434 2.845 +66: Performance: 2.409 9.965 66: Reading frame 0 time 0.000 66: # Atoms 3 66: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -160862,8 +160941,8 @@ 66: Forces 0 66: Box 2 0.001 66: Checking file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.xtc -66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (27 ms) -66: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (180 ms total) +66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (77 ms) +66: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (514 ms total) 66: 66: [----------] 2 tests from Argon12/OutputFiles 66: [ RUN ] Argon12/OutputFiles.FilesArePresent/0 @@ -160917,10 +160996,10 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.054 0.027 199.6 +66: Time: 0.109 0.055 199.8 66: (ns/day) (hour/ns) -66: Performance: 54.645 0.439 -66: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (32 ms) +66: Performance: 26.931 0.891 +66: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (67 ms) 66: [ RUN ] Argon12/OutputFiles.FilesArePresent/1 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1_input.mdp]: @@ -160972,11 +161051,11 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.046 0.023 199.6 +66: Time: 0.177 0.088 199.9 66: (ns/day) (hour/ns) -66: Performance: 63.502 0.378 -66: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (29 ms) -66: [----------] 2 tests from Argon12/OutputFiles (61 ms total) +66: Performance: 16.628 1.443 +66: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (93 ms) +66: [----------] 2 tests from Argon12/OutputFiles (160 ms total) 66: 66: [----------] 3 tests from MdrunCanWrite/Trajectories 66: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 @@ -161003,7 +161082,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 6 steps, 0.0 ps. -66: Setting the LD random seed to -752674 +66: Setting the LD random seed to 1167978491 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -161026,10 +161105,10 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.019 0.010 199.1 +66: Time: 0.148 0.074 199.8 66: (ns/day) (hour/ns) -66: Performance: 63.085 0.380 -66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (17 ms) +66: Performance: 8.156 2.943 +66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (85 ms) 66: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 66: Number of degrees of freedom in T-Coupling group System is 12.00 66: @@ -161054,7 +161133,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 6 steps, 0.0 ps. -66: Setting the LD random seed to -683933954 +66: Setting the LD random seed to -302012066 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -161077,10 +161156,10 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.016 0.008 199.0 +66: Time: 0.125 0.063 199.8 66: (ns/day) (hour/ns) -66: Performance: 77.374 0.310 -66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (13 ms) +66: Performance: 9.651 2.487 +66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (70 ms) 66: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 66: Number of degrees of freedom in T-Coupling group System is 12.00 66: @@ -161105,7 +161184,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 6 steps, 0.0 ps. -66: Setting the LD random seed to 2143289167 +66: Setting the LD random seed to -557187 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -161128,11 +161207,11 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.009 0.005 198.4 +66: Time: 0.033 0.016 199.3 66: (ns/day) (hour/ns) -66: Performance: 131.354 0.183 -66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (10 ms) -66: [----------] 3 tests from MdrunCanWrite/Trajectories (42 ms total) +66: Performance: 36.825 0.652 +66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (22 ms) +66: [----------] 3 tests from MdrunCanWrite/Trajectories (179 ms total) 66: 66: [----------] 3 tests from MdrunCanWrite/NptTrajectories 66: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 @@ -161159,7 +161238,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 2 steps, 0.0 ps. -66: Setting the LD random seed to -1082132546 +66: Setting the LD random seed to -581058569 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -161182,10 +161261,10 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.042 0.021 199.5 +66: Time: 0.025 0.013 199.3 66: (ns/day) (hour/ns) -66: Performance: 12.451 1.928 -66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (26 ms) +66: Performance: 20.324 1.181 +66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (20 ms) 66: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 66: 66: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1_input.mdp]: @@ -161218,7 +161297,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 2 steps, 0.0 ps. -66: Setting the LD random seed to -135201 +66: Setting the LD random seed to 2009988974 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -161241,10 +161320,10 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.058 0.029 197.5 +66: Time: 0.030 0.015 199.2 66: (ns/day) (hour/ns) -66: Performance: 8.875 2.704 -66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (37 ms) +66: Performance: 17.352 1.383 +66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (23 ms) 66: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 66: Number of degrees of freedom in T-Coupling group System is 12.00 66: @@ -161269,7 +161348,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 2 steps, 0.0 ps. -66: Setting the LD random seed to -151031809 +66: Setting the LD random seed to -34332934 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -161292,16 +161371,16 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.008 0.004 197.9 +66: Time: 0.020 0.010 199.0 66: (ns/day) (hour/ns) -66: Performance: 60.607 0.396 -66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (9 ms) -66: [----------] 3 tests from MdrunCanWrite/NptTrajectories (73 ms total) +66: Performance: 25.431 0.944 +66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (16 ms) +66: [----------] 3 tests from MdrunCanWrite/NptTrajectories (60 ms total) 66: 66: [----------] Global test environment tear-down -66: [==========] 12 tests from 5 test suites ran. (539 ms total) +66: [==========] 12 tests from 5 test suites ran. (1113 ms total) 66: [ PASSED ] 12 tests. -66/92 Test #66: MdrunOutputTests .......................... Passed 0.55 sec +66/92 Test #66: MdrunOutputTests .......................... Passed 1.13 sec test 67 Start 67: MdrunModulesTests @@ -161339,14 +161418,14 @@ 67: Maximum force = 4.50998690851897e+03 on atom 3 67: Norm of force = 1.68168494163492e+03 67: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 1440466233 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 1035849726 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (7 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (23 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -161375,14 +161454,14 @@ 67: Maximum force = 7.39548334240075e+03 on atom 2 67: Norm of force = 2.78250777177324e+03 67: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1078223209 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 1920466886 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (5 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (9 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff 67: 67: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. @@ -161417,18 +161496,18 @@ 67: Maximum force = 6.13219949575544e+03 on atom 2 67: Norm of force = 1.77021426574818e+03 67: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to 2147448799 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to 1567668571 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (11 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (9 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff 67: 67: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (6 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (12 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -161457,14 +161536,14 @@ 67: Maximum force = 4.50998690851897e+03 on atom 3 67: Norm of force = 1.68168494163492e+03 67: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 1857027823 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -145764486 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (9 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (6 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -161493,25 +161572,25 @@ 67: Maximum force = 6.78276504921089e+03 on atom 2 67: Norm of force = 1.96088640980697e+03 67: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -59314310 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -8963353 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (10 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (6 ms) 67: [ RUN ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch 67: 67: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -67: Setting the LD random seed to -16910741 +67: Setting the LD random seed to -864585737 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -67: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (10 ms) +67: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (11 ms) 67: [ RUN ] DensityFittingTest.CheckpointWorks 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks_input.mdp]: @@ -161539,7 +161618,7 @@ 67: Consider using -pin on (and -pinoffset in case you run multiple jobs). 67: starting mdrun 'Argon' 67: 2 steps, 0.0 ps. -67: Setting the LD random seed to -52533473 +67: Setting the LD random seed to -172139241 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: @@ -161560,9 +161639,9 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.014 0.007 198.5 +67: Time: 0.087 0.044 199.7 67: (ns/day) (hour/ns) -67: Performance: 37.456 0.641 +67: Performance: 5.950 4.034 67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 67: Overriding nsteps with value passed on the command line: 4 steps, 0.004 ps @@ -161582,12 +161661,12 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.010 0.005 198.1 +67: Time: 0.024 0.012 198.9 67: (ns/day) (hour/ns) -67: Performance: 81.777 0.293 +67: Performance: 35.492 0.676 67: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (20 ms) -67: [----------] 9 tests from DensityFittingTest (89 ms total) +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (84 ms) +67: [----------] 9 tests from DensityFittingTest (172 ms total) 67: 67: [----------] 4 tests from MimicTest 67: [ RUN ] MimicTest.OneQuantumMol @@ -161628,15 +161707,15 @@ 67: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 27 % of the run time was spent in pair search, +67: NOTE: 23 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.000 0.000 186.8 +67: Time: 0.001 0.000 185.0 67: (ns/day) (hour/ns) -67: Performance: 340.590 0.070 +67: Performance: 279.620 0.086 67: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -78907394 +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -137414915 67: 67: Generated 10 of the 10 non-bonded parameter combinations 67: @@ -161686,15 +161765,15 @@ 67: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 22 % of the run time was spent in pair search, +67: NOTE: 21 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.000 0.000 187.2 +67: Time: 0.000 0.000 183.6 67: (ns/day) (hour/ns) -67: Performance: 400.429 0.060 +67: Performance: 330.646 0.073 67: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -2429441 +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1090985994 67: 67: Generated 10 of the 10 non-bonded parameter combinations 67: @@ -161705,7 +161784,7 @@ 67: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/4water.gro', all velocities are zero 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MimicTest.AllQuantumMol (4 ms) +67: [ OK ] MimicTest.AllQuantumMol (5 ms) 67: [ RUN ] MimicTest.TwoQuantumMol 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: @@ -161744,15 +161823,15 @@ 67: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 23 % of the run time was spent in pair search, +67: NOTE: 20 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.000 0.000 185.0 +67: Time: 0.001 0.000 186.7 67: (ns/day) (hour/ns) -67: Performance: 522.926 0.046 +67: Performance: 253.773 0.095 67: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1903671182 +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -71483398 67: 67: Generated 10 of the 10 non-bonded parameter combinations 67: @@ -161763,7 +161842,7 @@ 67: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/4water.gro', all velocities are zero 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MimicTest.TwoQuantumMol (3 ms) +67: [ OK ] MimicTest.TwoQuantumMol (11 ms) 67: [ RUN ] MimicTest.BondCuts 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: @@ -161802,15 +161881,15 @@ 67: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 39 % of the run time was spent in pair search, +67: NOTE: 19 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.001 0.000 193.3 +67: Time: 0.001 0.000 190.2 67: (ns/day) (hour/ns) -67: Performance: 194.832 0.123 +67: Performance: 173.143 0.139 67: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1979628535 +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1095237763 67: 67: Generated 2211 of the 2211 non-bonded parameter combinations 67: @@ -161829,8 +161908,8 @@ 67: Note that mdrun will redetermine rlist based on the actual pair-list setup 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MimicTest.BondCuts (14 ms) -67: [----------] 4 tests from MimicTest (27 ms total) +67: [ OK ] MimicTest.BondCuts (16 ms) +67: [----------] 4 tests from MimicTest (39 ms total) 67: 67: [----------] 2 tests from WithIntegrator/ImdTest 67: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/0 @@ -161869,11 +161948,11 @@ 67: IMD: Pulling from IMD remote is enabled (-imdpull). 67: IMD: Setting port for connection requests to 0. 67: IMD: Setting up incoming socket. -67: IMD: Listening for IMD connection on port 37725. +67: IMD: Listening for IMD connection on port 36463. 67: IMD: -imdwait not set, starting simulation. 67: starting mdrun 'Glycine' 67: 2 steps, 0.0 ps. -67: Setting the LD random seed to 1790033919 +67: Setting the LD random seed to -135275156 67: 67: Generated 20503 of the 20503 non-bonded parameter combinations 67: @@ -161896,10 +161975,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.015 0.007 198.4 +67: Time: 0.190 0.095 199.9 67: (ns/day) (hour/ns) -67: Performance: 69.979 0.343 -67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (73 ms) +67: Performance: 5.459 4.396 +67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (205 ms) 67: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/1 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1_input.mdp]: @@ -161933,7 +162012,7 @@ 67: IMD: Pulling from IMD remote is enabled (-imdpull). 67: IMD: Setting port for connection requests to 0. 67: IMD: Setting up incoming socket. -67: IMD: Listening for IMD connection on port 43075. +67: IMD: Listening for IMD connection on port 36601. 67: IMD: -imdwait not set, starting simulation. 67: 67: Steepest Descents: @@ -161949,7 +162028,7 @@ 67: Potential Energy = 1.19770464690297e+03 67: Maximum force = 1.77948604657897e+04 on atom 9 67: Norm of force = 7.87328617833981e+03 -67: Setting the LD random seed to -4984866 +67: Setting the LD random seed to -1082130481 67: 67: Generated 20503 of the 20503 non-bonded parameter combinations 67: @@ -161958,13 +162037,13 @@ 67: Excluding 3 bonded neighbours molecule type 'Glycine' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (64 ms) -67: [----------] 2 tests from WithIntegrator/ImdTest (138 ms total) +67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (66 ms) +67: [----------] 2 tests from WithIntegrator/ImdTest (271 ms total) 67: 67: [----------] Global test environment tear-down -67: [==========] 15 tests from 3 test suites ran. (378 ms total) +67: [==========] 15 tests from 3 test suites ran. (1073 ms total) 67: [ PASSED ] 15 tests. -67/92 Test #67: MdrunModulesTests ......................... Passed 0.39 sec +67/92 Test #67: MdrunModulesTests ......................... Passed 1.09 sec test 68 Start 68: MdrunIOTests @@ -161995,7 +162074,7 @@ 68: 68: 68: There were 3 NOTEs -68: Setting the LD random seed to -178851969 +68: Setting the LD random seed to -170132046 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -162014,7 +162093,7 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.EmptyMdpFileWorks (4 ms) +68: [ OK ] GromppTest.EmptyMdpFileWorks (6 ms) 68: [ RUN ] GromppTest.SimulatedAnnealingWorks 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorks_input.mdp]: @@ -162042,7 +162121,7 @@ 68: 68: 68: There were 3 NOTEs -68: Setting the LD random seed to 2147426173 +68: Setting the LD random seed to -1344291843 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -162061,7 +162140,7 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.SimulatedAnnealingWorks (3 ms) +68: [ OK ] GromppTest.SimulatedAnnealingWorks (4 ms) 68: [ RUN ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorksWithMultipleGroups_input.mdp]: @@ -162095,7 +162174,7 @@ 68: 68: 68: There were 3 NOTEs -68: Setting the LD random seed to -10544146 +68: Setting the LD random seed to -1652859461 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -162114,9 +162193,9 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (3 ms) +68: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (4 ms) 68: [ RUN ] GromppTest.DeathTestHandlesNoMaxwarnError -68: Setting the LD random seed to -134254593 +68: Setting the LD random seed to 1698559951 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -162135,7 +162214,7 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.DeathTestHandlesNoMaxwarnError (6 ms) +68: [ OK ] GromppTest.DeathTestHandlesNoMaxwarnError (13 ms) 68: [ RUN ] GromppTest.HandlesMaxwarn 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_HandlesMaxwarn_input.mdp]: @@ -162159,7 +162238,7 @@ 68: There were 2 NOTEs 68: 68: There was 1 WARNING -68: Setting the LD random seed to -289413127 +68: Setting the LD random seed to -537527553 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -162178,9 +162257,9 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.HandlesMaxwarn (3 ms) +68: [ OK ] GromppTest.HandlesMaxwarn (8 ms) 68: [ RUN ] GromppTest.MaxwarnShouldBePositive -68: [ OK ] GromppTest.MaxwarnShouldBePositive (0 ms) +68: [ OK ] GromppTest.MaxwarnShouldBePositive (1 ms) 68: [ RUN ] GromppTest.ValidTransformationCoord 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_ValidTransformationCoord_input.mdp]: @@ -162209,7 +162288,7 @@ 68: 2 3 2 0.613 nm 0.000 nm 68: 68: There were 3 NOTEs -68: Setting the LD random seed to 2013263579 +68: Setting the LD random seed to -3489818 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -162228,7 +162307,7 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.ValidTransformationCoord (16 ms) +68: [ OK ] GromppTest.ValidTransformationCoord (4 ms) 68: [ RUN ] GromppTest.InvalidTransformationCoord 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_InvalidTransformationCoord_input.mdp]: @@ -162254,7 +162333,7 @@ 68: 1 3 5 68: 2 3 2 0.613 nm 0.000 nm 68: 1 3 5 -68: 2 3 2 Setting the LD random seed to 1979664507 +68: 2 3 2 Setting the LD random seed to -673197073 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -162271,9 +162350,9 @@ 68: Set rlist, assuming 4x4 atom pair-list, to 1.072 nm, buffer size 0.072 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup -68: [ OK ] GromppTest.InvalidTransformationCoord (4 ms) +68: [ OK ] GromppTest.InvalidTransformationCoord (5 ms) 68: [ RUN ] GromppTest.RejectCRescaleAndAnisotropic -68: Setting the LD random seed to -4206601 +68: Setting the LD random seed to -549466290 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -162282,8 +162361,8 @@ 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/spc-and-methanol.gro' -68: [ OK ] GromppTest.RejectCRescaleAndAnisotropic (6 ms) -68: [----------] 9 tests from GromppTest (48 ms total) +68: [ OK ] GromppTest.RejectCRescaleAndAnisotropic (5 ms) +68: [----------] 9 tests from GromppTest (53 ms total) 68: 68: [----------] 6 tests from MdrunTerminationTest 68: [ RUN ] MdrunTerminationTest.CheckpointRestartAppendsByDefault @@ -162311,7 +162390,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -4211719 +68: Setting the LD random seed to 2113896254 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -162334,9 +162413,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.053 0.026 199.4 +68: Time: 0.056 0.028 199.6 68: (ns/day) (hour/ns) -68: Performance: 9.832 2.441 +68: Performance: 9.227 2.601 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Setting nsteps to 4 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -162374,10 +162453,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.045 0.023 199.6 +68: Time: 0.020 0.010 199.3 68: (ns/day) (hour/ns) -68: Performance: 11.466 2.093 -68: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (65 ms) +68: Performance: 25.308 0.948 +68: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (48 ms) 68: [ RUN ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -162404,8 +162483,8 @@ 68: starting mdrun 'spc2' 68: 100 steps, 0.1 ps. 68: -68: Step 4: Run time exceeded 0.000 hours, will terminate the run within 200 steps -68: Setting the LD random seed to 2127559567 +68: Step 8: Run time exceeded 0.000 hours, will terminate the run within 200 steps +68: Setting the LD random seed to -672137893 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -162427,13 +162506,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 16 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.030 0.015 199.3 +68: Time: 0.044 0.022 199.6 68: (ns/day) (hour/ns) -68: Performance: 571.616 0.042 +68: Performance: 395.838 0.061 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Setting nsteps to 102 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -162471,10 +162547,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.010 0.005 198.7 +68: Time: 0.014 0.007 199.1 68: (ns/day) (hour/ns) -68: Performance: 53.523 0.448 -68: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (50 ms) +68: Performance: 37.384 0.642 +68: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (39 ms) 68: [ RUN ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -162500,7 +162576,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -971803649 +68: Setting the LD random seed to -11158921 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -162523,9 +162599,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.067 0.034 199.7 +68: Time: 0.017 0.009 199.1 68: (ns/day) (hour/ns) -68: Performance: 7.692 3.120 +68: Performance: 30.011 0.800 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Setting nsteps to 4 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -162563,9 +162639,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.053 0.027 199.8 +68: Time: 0.015 0.007 199.4 68: (ns/day) (hour/ns) -68: Performance: 9.740 2.464 +68: Performance: 34.939 0.687 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Setting nsteps to 6 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -162603,9 +162679,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.011 0.006 199.1 +68: Time: 0.021 0.011 199.5 68: (ns/day) (hour/ns) -68: Performance: 45.911 0.523 +68: Performance: 24.644 0.974 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Setting nsteps to 8 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -162643,9 +162719,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 199.3 +68: Time: 0.867 0.433 200.0 68: (ns/day) (hour/ns) -68: Performance: 43.837 0.547 +68: Performance: 0.598 40.135 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 @@ -162661,14 +162737,14 @@ 68: starting mdrun 'spc2' 68: 8 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: -68: NOTE: 25 % of the run time was spent in pair search, +68: NOTE: 23 % of the run time was spent in pair search, 68: you might want to increase nstlist (this has no effect on accuracy) 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.000 0.000 175.8 +68: Time: 0.000 0.000 169.7 68: (ns/day) (hour/ns) -68: Performance: 610.081 0.039 -68: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (96 ms) +68: Performance: 371.299 0.065 +68: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (645 ms) 68: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -162694,7 +162770,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -1342439441 +68: Setting the LD random seed to 2046787441 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -162717,9 +162793,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.008 0.004 198.1 +68: Time: 1.881 0.940 200.0 68: (ns/day) (hour/ns) -68: Performance: 62.853 0.382 +68: Performance: 0.276 87.073 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Setting nsteps to 4 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -162757,10 +162833,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.035 0.017 199.4 +68: Time: 0.016 0.008 198.4 68: (ns/day) (hour/ns) -68: Performance: 24.755 0.970 -68: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (40 ms) +68: Performance: 53.483 0.449 +68: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (1118 ms) 68: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -162786,7 +162862,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -142652973 +68: Setting the LD random seed to -269648929 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -162809,9 +162885,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.067 0.034 199.7 +68: Time: 0.055 0.028 199.5 68: (ns/day) (hour/ns) -68: Performance: 7.693 3.120 +68: Performance: 9.345 2.568 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Setting nsteps to 4 68: Input file: @@ -162831,7 +162907,7 @@ 68: Run end step 4 68: Run end time 0.004 ps 68: -68: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (50 ms) +68: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (198 ms) 68: [ RUN ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -162857,7 +162933,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -1075716103 +68: Setting the LD random seed to -1141094418 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -162880,9 +162956,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.069 0.034 199.7 +68: Time: 0.915 0.457 200.0 68: (ns/day) (hour/ns) -68: Performance: 7.525 3.189 +68: Performance: 0.567 42.353 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Setting nsteps to 4 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -162920,11 +162996,11 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.028 0.014 199.6 +68: Time: 0.053 0.026 199.7 68: (ns/day) (hour/ns) -68: Performance: 18.438 1.302 -68: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (71 ms) -68: [----------] 6 tests from MdrunTerminationTest (374 ms total) +68: Performance: 9.817 2.445 +68: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (493 ms) +68: [----------] 6 tests from MdrunTerminationTest (2544 ms total) 68: 68: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks 68: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 @@ -162988,13 +163064,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.017 0.009 199.1 +68: Time: 0.075 0.038 199.7 68: (ns/day) (hour/ns) -68: Performance: 167.622 0.143 +68: Performance: 39.080 0.614 68: trr version: GMX_trn_file (double precision) 68: 68: -68: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (14 ms) +68: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (44 ms) 68: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1_input.mdp]: @@ -163056,13 +163132,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.014 0.007 198.8 +68: Time: 0.052 0.026 199.7 68: (ns/day) (hour/ns) -68: Performance: 214.954 0.112 +68: Performance: 56.462 0.425 68: 68: -68: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (14 ms) -68: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (28 ms total) +68: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (31 ms) +68: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (75 ms total) 68: 68: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -163149,9 +163225,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.020 0.010 199.3 +68: Time: 0.024 0.012 199.2 68: (ns/day) (hour/ns) -68: Performance: 143.343 0.167 +68: Performance: 122.579 0.196 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -163169,9 +163245,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.027 0.013 198.9 +68: Time: 0.019 0.009 199.1 68: (ns/day) (hour/ns) -68: Performance: 57.788 0.415 +68: Performance: 82.040 0.293 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -163189,13 +163265,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.110 0.055 199.8 +68: Time: 0.067 0.033 199.7 68: (ns/day) (hour/ns) -68: Performance: 14.182 1.692 +68: Performance: 23.237 1.033 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (98 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (68 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -163280,9 +163356,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.062 0.031 199.7 +68: Time: 0.015 0.008 199.1 68: (ns/day) (hour/ns) -68: Performance: 47.390 0.506 +68: Performance: 193.110 0.124 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -163300,9 +163376,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.073 0.037 199.6 +68: Time: 0.069 0.035 199.7 68: (ns/day) (hour/ns) -68: Performance: 21.272 1.128 +68: Performance: 22.442 1.069 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -163320,13 +163396,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.326 0.163 199.9 +68: Time: 0.019 0.009 198.8 68: (ns/day) (hour/ns) -68: Performance: 4.769 5.033 +68: Performance: 82.659 0.290 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (263 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (84 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -163411,9 +163487,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.048 0.024 199.8 +68: Time: 0.036 0.018 199.5 68: (ns/day) (hour/ns) -68: Performance: 60.798 0.395 +68: Performance: 80.433 0.298 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -163431,9 +163507,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.027 0.014 199.7 +68: Time: 0.030 0.015 199.4 68: (ns/day) (hour/ns) -68: Performance: 57.221 0.419 +68: Performance: 52.247 0.459 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -163451,13 +163527,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.202 0.101 199.8 +68: Time: 0.073 0.037 199.5 68: (ns/day) (hour/ns) -68: Performance: 7.705 3.115 +68: Performance: 21.167 1.134 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (150 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (91 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -163542,9 +163618,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.093 0.047 199.8 +68: Time: 0.026 0.013 199.4 68: (ns/day) (hour/ns) -68: Performance: 31.558 0.761 +68: Performance: 114.208 0.210 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -163562,9 +163638,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.025 0.013 199.5 +68: Time: 0.055 0.028 199.7 68: (ns/day) (hour/ns) -68: Performance: 62.082 0.387 +68: Performance: 28.033 0.856 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -163582,13 +163658,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 198.8 +68: Time: 0.097 0.049 199.7 68: (ns/day) (hour/ns) -68: Performance: 98.526 0.244 +68: Performance: 15.974 1.502 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (114 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (116 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -163658,9 +163734,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.051 0.025 199.6 +68: Time: 0.023 0.011 199.2 68: (ns/day) (hour/ns) -68: Performance: 57.811 0.415 +68: Performance: 128.482 0.187 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread @@ -163677,9 +163753,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.079 0.039 199.8 +68: Time: 0.049 0.024 199.6 68: (ns/day) (hour/ns) -68: Performance: 19.734 1.216 +68: Performance: 31.743 0.756 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread @@ -163696,13 +163772,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.031 0.015 199.4 +68: Time: 0.064 0.032 199.7 68: (ns/day) (hour/ns) -68: Performance: 50.201 0.478 +68: Performance: 24.383 0.984 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (91 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (84 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -163774,9 +163850,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.105 0.053 199.8 +68: Time: 0.056 0.028 199.7 68: (ns/day) (hour/ns) -68: Performance: 27.948 0.859 +68: Performance: 51.935 0.462 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.709 to 0.735 @@ -163795,9 +163871,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.045 0.022 199.6 +68: Time: 0.030 0.015 199.5 68: (ns/day) (hour/ns) -68: Performance: 34.766 0.690 +68: Performance: 52.029 0.461 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.709 to 0.735 @@ -163816,13 +163892,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.201 0.101 199.9 +68: Time: 0.021 0.011 199.0 68: (ns/day) (hour/ns) -68: Performance: 7.735 3.103 +68: Performance: 72.642 0.330 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (195 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (71 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -163896,9 +163972,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.211 0.105 199.9 +68: Time: 0.024 0.012 199.3 68: (ns/day) (hour/ns) -68: Performance: 13.925 1.724 +68: Performance: 123.595 0.194 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread @@ -163915,9 +163991,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.026 0.013 199.6 +68: Time: 0.020 0.010 199.2 68: (ns/day) (hour/ns) -68: Performance: 60.052 0.400 +68: Performance: 76.405 0.314 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread @@ -163934,13 +164010,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.033 0.017 199.6 +68: Time: 0.021 0.010 199.3 68: (ns/day) (hour/ns) -68: Performance: 46.879 0.512 +68: Performance: 74.113 0.324 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (151 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (49 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -164016,9 +164092,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.025 0.013 199.5 +68: Time: 0.020 0.010 199.2 68: (ns/day) (hour/ns) -68: Performance: 116.017 0.207 +68: Performance: 147.080 0.163 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 @@ -164037,9 +164113,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.011 0.005 198.1 +68: Time: 0.023 0.012 199.3 68: (ns/day) (hour/ns) -68: Performance: 142.804 0.168 +68: Performance: 66.774 0.359 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 @@ -164058,13 +164134,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.018 0.009 198.9 +68: Time: 0.020 0.010 199.3 68: (ns/day) (hour/ns) -68: Performance: 86.994 0.276 +68: Performance: 76.964 0.312 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (41 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (46 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: @@ -164169,9 +164245,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.029 0.014 199.3 +68: Time: 0.022 0.011 199.0 68: (ns/day) (hour/ns) -68: Performance: 101.620 0.236 +68: Performance: 134.649 0.178 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -164189,9 +164265,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 198.6 +68: Time: 0.024 0.012 199.2 68: (ns/day) (hour/ns) -68: Performance: 93.859 0.256 +68: Performance: 65.798 0.365 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -164209,13 +164285,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.018 0.009 198.9 +68: Time: 0.025 0.013 199.2 68: (ns/day) (hour/ns) -68: Performance: 88.304 0.272 +68: Performance: 60.862 0.394 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (55 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (49 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: @@ -164320,9 +164396,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.079 0.040 199.7 +68: Time: 0.025 0.013 199.4 68: (ns/day) (hour/ns) -68: Performance: 37.066 0.647 +68: Performance: 116.859 0.205 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -164340,9 +164416,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.022 0.011 199.0 +68: Time: 0.019 0.010 199.0 68: (ns/day) (hour/ns) -68: Performance: 71.069 0.338 +68: Performance: 80.145 0.299 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -164360,13 +164436,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.025 0.013 198.9 +68: Time: 0.020 0.010 199.3 68: (ns/day) (hour/ns) -68: Performance: 61.650 0.389 +68: Performance: 77.784 0.309 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (76 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (52 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: @@ -164471,9 +164547,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.022 0.011 199.4 +68: Time: 0.036 0.018 199.7 68: (ns/day) (hour/ns) -68: Performance: 134.625 0.178 +68: Performance: 81.159 0.296 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -164491,9 +164567,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.031 0.015 199.5 +68: Time: 0.041 0.020 199.7 68: (ns/day) (hour/ns) -68: Performance: 50.502 0.475 +68: Performance: 38.094 0.630 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -164511,13 +164587,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.058 0.029 199.6 +68: Time: 0.031 0.016 199.1 68: (ns/day) (hour/ns) -68: Performance: 26.713 0.898 +68: Performance: 49.965 0.480 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (71 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (66 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: @@ -164622,9 +164698,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.255 0.127 199.9 +68: Time: 0.023 0.011 199.4 68: (ns/day) (hour/ns) -68: Performance: 11.527 2.082 +68: Performance: 129.825 0.185 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -164642,9 +164718,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.038 0.019 199.6 +68: Time: 0.022 0.011 199.4 68: (ns/day) (hour/ns) -68: Performance: 41.077 0.584 +68: Performance: 70.879 0.339 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -164662,13 +164738,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.057 0.028 199.6 +68: Time: 0.021 0.010 199.1 68: (ns/day) (hour/ns) -68: Performance: 27.370 0.877 +68: Performance: 75.132 0.319 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (189 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (46 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_input.mdp]: @@ -164756,9 +164832,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.019 0.010 199.1 +68: Time: 0.017 0.009 199.0 68: (ns/day) (hour/ns) -68: Performance: 150.526 0.159 +68: Performance: 172.474 0.139 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread @@ -164775,9 +164851,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.050 0.025 199.6 +68: Time: 0.020 0.010 199.2 68: (ns/day) (hour/ns) -68: Performance: 31.093 0.772 +68: Performance: 77.845 0.308 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread @@ -164794,13 +164870,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.050 0.025 199.6 +68: Time: 0.022 0.011 199.2 68: (ns/day) (hour/ns) -68: Performance: 30.928 0.776 +68: Performance: 71.659 0.335 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (79 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (46 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_input.mdp]: @@ -164890,9 +164966,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.059 0.030 199.7 +68: Time: 0.022 0.011 199.2 68: (ns/day) (hour/ns) -68: Performance: 49.541 0.484 +68: Performance: 135.956 0.177 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.73 to 0.814 @@ -164911,9 +164987,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.092 0.046 199.8 +68: Time: 0.026 0.013 199.0 68: (ns/day) (hour/ns) -68: Performance: 16.948 1.416 +68: Performance: 58.772 0.408 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.73 to 0.814 @@ -164932,13 +165008,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.059 0.030 199.7 +68: Time: 0.018 0.009 199.1 68: (ns/day) (hour/ns) -68: Performance: 26.178 0.917 +68: Performance: 86.128 0.279 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (134 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (58 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_input.mdp]: @@ -165030,9 +165106,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.025 0.013 199.5 +68: Time: 0.270 0.135 199.9 68: (ns/day) (hour/ns) -68: Performance: 116.886 0.205 +68: Performance: 10.861 2.210 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread @@ -165049,9 +165125,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 199.0 +68: Time: 0.057 0.029 199.7 68: (ns/day) (hour/ns) -68: Performance: 124.304 0.193 +68: Performance: 27.129 0.885 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread @@ -165068,13 +165144,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.007 198.8 +68: Time: 0.021 0.011 198.6 68: (ns/day) (hour/ns) -68: Performance: 116.312 0.206 +68: Performance: 73.095 0.328 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (42 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (193 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_input.mdp]: @@ -165168,9 +165244,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.011 0.005 198.7 +68: Time: 0.026 0.013 199.3 68: (ns/day) (hour/ns) -68: Performance: 267.306 0.090 +68: Performance: 113.927 0.211 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Changing nstlist from 8 to 25, rlist from 0.753 to 0.895 @@ -165189,9 +165265,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 198.8 +68: Time: 0.023 0.012 199.1 68: (ns/day) (hour/ns) -68: Performance: 96.249 0.249 +68: Performance: 67.090 0.358 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Changing nstlist from 8 to 25, rlist from 0.753 to 0.895 @@ -165210,13 +165286,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.069 0.035 199.8 +68: Time: 0.059 0.030 199.7 68: (ns/day) (hour/ns) -68: Performance: 22.515 1.066 +68: Performance: 26.175 0.917 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (61 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (76 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]: @@ -165367,9 +165443,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.007 197.6 +68: Time: 0.034 0.017 199.2 68: (ns/day) (hour/ns) -68: Performance: 215.488 0.111 +68: Performance: 87.179 0.275 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -165389,9 +165465,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.054 0.027 199.6 +68: Time: 0.030 0.015 198.8 68: (ns/day) (hour/ns) -68: Performance: 28.913 0.830 +68: Performance: 52.277 0.459 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -165411,13 +165487,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.045 0.023 199.4 +68: Time: 0.077 0.038 199.7 68: (ns/day) (hour/ns) -68: Performance: 34.166 0.702 +68: Performance: 20.231 1.186 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (89 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (110 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: @@ -165568,9 +165644,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.018 0.009 198.9 +68: Time: 0.025 0.013 199.0 68: (ns/day) (hour/ns) -68: Performance: 164.064 0.146 +68: Performance: 115.586 0.208 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -165590,9 +165666,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.011 0.006 198.0 +68: Time: 0.020 0.010 198.9 68: (ns/day) (hour/ns) -68: Performance: 138.675 0.173 +68: Performance: 76.773 0.313 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -165612,13 +165688,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.006 198.3 +68: Time: 0.028 0.014 199.2 68: (ns/day) (hour/ns) -68: Performance: 122.617 0.196 +68: Performance: 55.690 0.431 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (47 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (69 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]: @@ -165769,9 +165845,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.032 0.016 199.2 +68: Time: 0.021 0.011 198.9 68: (ns/day) (hour/ns) -68: Performance: 92.886 0.258 +68: Performance: 137.630 0.174 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -165791,9 +165867,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.061 0.031 199.3 +68: Time: 0.020 0.010 198.8 68: (ns/day) (hour/ns) -68: Performance: 25.421 0.944 +68: Performance: 76.059 0.316 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -165813,13 +165889,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.006 198.3 +68: Time: 0.030 0.015 199.2 68: (ns/day) (hour/ns) -68: Performance: 122.112 0.197 +68: Performance: 52.466 0.457 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (93 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (64 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]: @@ -165970,9 +166046,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.020 0.010 198.9 +68: Time: 0.021 0.011 198.9 68: (ns/day) (hour/ns) -68: Performance: 146.538 0.164 +68: Performance: 136.502 0.176 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -165992,9 +166068,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 198.2 +68: Time: 0.022 0.011 199.0 68: (ns/day) (hour/ns) -68: Performance: 123.898 0.194 +68: Performance: 69.528 0.345 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -166014,13 +166090,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.103 0.052 199.7 +68: Time: 0.024 0.012 198.7 68: (ns/day) (hour/ns) -68: Performance: 15.028 1.597 +68: Performance: 65.370 0.367 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (96 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (66 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]: @@ -166154,9 +166230,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.024 0.012 198.6 +68: Time: 0.023 0.012 199.1 68: (ns/day) (hour/ns) -68: Performance: 119.882 0.200 +68: Performance: 125.348 0.191 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -166175,9 +166251,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.073 0.037 199.7 +68: Time: 0.023 0.012 199.1 68: (ns/day) (hour/ns) -68: Performance: 21.248 1.129 +68: Performance: 67.211 0.357 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -166196,13 +166272,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.007 198.7 +68: Time: 0.021 0.011 199.0 68: (ns/day) (hour/ns) -68: Performance: 114.922 0.209 +68: Performance: 72.224 0.332 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (110 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (87 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]: @@ -166338,9 +166414,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.078 0.039 199.7 +68: Time: 0.038 0.019 199.4 68: (ns/day) (hour/ns) -68: Performance: 37.652 0.637 +68: Performance: 76.670 0.313 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Changing nstlist from 8 to 80, rlist from 0.743 to 0.847 @@ -166361,9 +166437,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.007 198.5 +68: Time: 0.019 0.010 198.6 68: (ns/day) (hour/ns) -68: Performance: 115.944 0.207 +68: Performance: 81.261 0.295 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Changing nstlist from 8 to 80, rlist from 0.743 to 0.846 @@ -166384,13 +166460,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.198 0.099 199.9 +68: Time: 0.024 0.012 199.1 68: (ns/day) (hour/ns) -68: Performance: 7.865 3.051 +68: Performance: 64.439 0.372 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (290 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (176 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_input.mdp]: @@ -166528,9 +166604,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.630 0.315 200.0 +68: Time: 0.027 0.014 199.2 68: (ns/day) (hour/ns) -68: Performance: 4.659 5.151 +68: Performance: 108.094 0.222 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -166549,9 +166625,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.019 0.010 199.0 +68: Time: 0.020 0.010 198.9 68: (ns/day) (hour/ns) -68: Performance: 80.806 0.297 +68: Performance: 75.974 0.316 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -166570,13 +166646,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.074 0.037 199.6 +68: Time: 0.022 0.011 198.5 68: (ns/day) (hour/ns) -68: Performance: 21.111 1.137 +68: Performance: 71.496 0.336 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (470 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (85 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]: @@ -166716,9 +166792,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.020 0.010 198.9 +68: Time: 0.023 0.012 199.1 68: (ns/day) (hour/ns) -68: Performance: 143.744 0.167 +68: Performance: 126.839 0.189 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Changing nstlist from 8 to 25, rlist from 0.725 to 0.797 @@ -166739,9 +166815,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.034 0.017 199.2 +68: Time: 0.020 0.010 199.0 68: (ns/day) (hour/ns) -68: Performance: 46.021 0.522 +68: Performance: 76.260 0.315 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Changing nstlist from 8 to 25, rlist from 0.725 to 0.797 @@ -166762,14 +166838,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.044 0.022 199.5 +68: Time: 0.029 0.015 199.1 68: (ns/day) (hour/ns) -68: Performance: 35.445 0.677 +68: Performance: 52.953 0.453 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (121 ms) -68: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (3139 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (110 ms) +68: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (1974 ms total) 68: 68: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -166888,9 +166964,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.025 0.013 198.3 +68: Time: 0.030 0.015 199.0 68: (ns/day) (hour/ns) -68: Performance: 116.139 0.207 +68: Performance: 98.759 0.243 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -166908,9 +166984,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.141 0.071 199.6 +68: Time: 0.028 0.014 198.3 68: (ns/day) (hour/ns) -68: Performance: 10.999 2.182 +68: Performance: 55.022 0.436 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -166928,13 +167004,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.049 0.025 199.2 +68: Time: 0.148 0.074 199.8 68: (ns/day) (hour/ns) -68: Performance: 31.733 0.756 +68: Performance: 10.500 2.286 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (149 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (161 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -167051,9 +167127,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.061 0.030 199.5 +68: Time: 0.030 0.015 199.1 68: (ns/day) (hour/ns) -68: Performance: 48.373 0.496 +68: Performance: 96.180 0.250 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -167071,9 +167147,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.038 0.019 198.9 +68: Time: 0.025 0.013 197.6 68: (ns/day) (hour/ns) -68: Performance: 40.820 0.588 +68: Performance: 62.011 0.387 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -167091,13 +167167,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.028 0.014 199.0 +68: Time: 0.030 0.015 199.0 68: (ns/day) (hour/ns) -68: Performance: 55.267 0.434 +68: Performance: 51.163 0.469 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (96 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (72 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -167214,9 +167290,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.027 0.014 199.1 +68: Time: 0.063 0.032 199.6 68: (ns/day) (hour/ns) -68: Performance: 108.773 0.221 +68: Performance: 46.532 0.516 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -167234,9 +167310,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.031 0.016 199.2 +68: Time: 0.029 0.014 199.3 68: (ns/day) (hour/ns) -68: Performance: 50.037 0.480 +68: Performance: 53.676 0.447 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -167254,13 +167330,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.286 0.143 199.9 +68: Time: 0.081 0.041 199.2 68: (ns/day) (hour/ns) -68: Performance: 5.440 4.412 +68: Performance: 19.019 1.262 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (205 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (139 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -167377,9 +167453,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.021 0.011 199.2 +68: Time: 0.031 0.016 199.3 68: (ns/day) (hour/ns) -68: Performance: 137.722 0.174 +68: Performance: 94.072 0.255 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -167397,9 +167473,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.026 0.013 199.4 +68: Time: 0.035 0.017 199.4 68: (ns/day) (hour/ns) -68: Performance: 59.533 0.403 +68: Performance: 44.730 0.537 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -167417,13 +167493,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.025 0.013 197.8 +68: Time: 0.031 0.016 198.3 68: (ns/day) (hour/ns) -68: Performance: 61.657 0.389 +68: Performance: 49.765 0.482 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (67 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (94 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -167523,9 +167599,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 1.910 0.955 200.0 +68: Time: 0.287 0.143 199.9 68: (ns/day) (hour/ns) -68: Performance: 1.538 15.609 +68: Performance: 10.246 2.342 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread @@ -167542,9 +167618,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 2.110 1.055 200.0 +68: Time: 0.024 0.012 198.6 68: (ns/day) (hour/ns) -68: Performance: 0.737 32.567 +68: Performance: 63.546 0.378 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread @@ -167561,13 +167637,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.020 0.010 198.4 +68: Time: 0.026 0.013 199.1 68: (ns/day) (hour/ns) -68: Performance: 78.469 0.306 +68: Performance: 59.128 0.406 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (2071 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (220 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -167669,9 +167745,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.105 0.052 199.7 +68: Time: 0.028 0.014 199.1 68: (ns/day) (hour/ns) -68: Performance: 28.028 0.856 +68: Performance: 104.327 0.230 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.729 to 0.809 @@ -167690,9 +167766,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.017 0.009 189.0 +68: Time: 0.026 0.013 198.5 68: (ns/day) (hour/ns) -68: Performance: 84.567 0.284 +68: Performance: 59.041 0.406 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.729 to 0.809 @@ -167711,13 +167787,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.019 0.009 198.7 +68: Time: 0.030 0.015 199.0 68: (ns/day) (hour/ns) -68: Performance: 82.638 0.290 +68: Performance: 52.392 0.458 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (233 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (189 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -167821,9 +167897,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.030 0.015 199.1 +68: Time: 0.030 0.015 199.0 68: (ns/day) (hour/ns) -68: Performance: 96.262 0.249 +68: Performance: 97.607 0.246 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread @@ -167840,9 +167916,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.515 0.258 199.9 +68: Time: 0.038 0.019 199.0 68: (ns/day) (hour/ns) -68: Performance: 3.016 7.957 +68: Performance: 40.521 0.592 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread @@ -167859,13 +167935,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.090 0.045 199.7 +68: Time: 0.034 0.017 199.0 68: (ns/day) (hour/ns) -68: Performance: 17.197 1.396 +68: Performance: 45.604 0.526 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (804 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (95 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -167971,9 +168047,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.050 0.025 199.4 +68: Time: 0.038 0.019 199.1 68: (ns/day) (hour/ns) -68: Performance: 58.757 0.408 +68: Performance: 76.520 0.314 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Changing nstlist from 8 to 20, rlist from 0.751 to 0.848 @@ -167992,9 +168068,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 1.718 0.859 200.0 +68: Time: 0.029 0.015 198.7 68: (ns/day) (hour/ns) -68: Performance: 0.905 26.517 +68: Performance: 53.297 0.450 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Changing nstlist from 8 to 20, rlist from 0.751 to 0.848 @@ -168013,14 +168089,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.174 0.087 199.8 +68: Time: 0.098 0.049 199.7 68: (ns/day) (hour/ns) -68: Performance: 8.914 2.692 +68: Performance: 15.835 1.516 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (1102 ms) -68: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (4729 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (132 ms) +68: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (1106 ms total) 68: 68: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -168096,9 +168172,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.070 0.035 199.6 +68: Time: 0.021 0.011 199.0 68: (ns/day) (hour/ns) -68: Performance: 42.024 0.571 +68: Performance: 137.966 0.174 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread @@ -168115,9 +168191,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.121 0.061 199.8 +68: Time: 0.017 0.008 198.8 68: (ns/day) (hour/ns) -68: Performance: 12.843 1.869 +68: Performance: 92.320 0.260 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread @@ -168134,13 +168210,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.359 0.180 199.9 +68: Time: 0.025 0.012 198.8 68: (ns/day) (hour/ns) -68: Performance: 4.327 5.546 +68: Performance: 62.748 0.382 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (299 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (48 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -168216,9 +168292,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.165 0.083 199.8 +68: Time: 0.023 0.012 198.9 68: (ns/day) (hour/ns) -68: Performance: 17.756 1.352 +68: Performance: 126.056 0.190 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 @@ -168237,9 +168313,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.020 0.010 199.0 +68: Time: 0.029 0.015 199.3 68: (ns/day) (hour/ns) -68: Performance: 78.931 0.304 +68: Performance: 52.682 0.456 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 @@ -168258,13 +168334,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.022 0.011 199.4 +68: Time: 0.021 0.010 199.0 68: (ns/day) (hour/ns) -68: Performance: 70.575 0.340 +68: Performance: 75.084 0.320 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (116 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (61 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -168348,9 +168424,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.043 0.022 199.3 +68: Time: 0.020 0.010 199.0 68: (ns/day) (hour/ns) -68: Performance: 68.006 0.353 +68: Performance: 149.587 0.160 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread @@ -168367,9 +168443,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.046 0.023 199.6 +68: Time: 0.019 0.010 199.0 68: (ns/day) (hour/ns) -68: Performance: 34.005 0.706 +68: Performance: 81.176 0.296 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread @@ -168386,13 +168462,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.029 0.015 199.1 +68: Time: 0.019 0.009 199.1 68: (ns/day) (hour/ns) -68: Performance: 53.433 0.449 +68: Performance: 82.286 0.292 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (77 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (44 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -168478,9 +168554,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.028 0.014 199.3 +68: Time: 0.016 0.008 199.0 68: (ns/day) (hour/ns) -68: Performance: 106.000 0.226 +68: Performance: 177.697 0.135 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 @@ -168499,9 +168575,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.007 198.9 +68: Time: 0.025 0.013 199.2 68: (ns/day) (hour/ns) -68: Performance: 118.217 0.203 +68: Performance: 61.125 0.393 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 @@ -168520,13 +168596,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 1.558 0.779 200.0 +68: Time: 0.020 0.010 199.0 68: (ns/day) (hour/ns) -68: Performance: 0.998 24.050 +68: Performance: 77.592 0.309 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (848 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (44 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -168600,9 +168676,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.727 0.363 200.0 +68: Time: 0.021 0.011 199.2 68: (ns/day) (hour/ns) -68: Performance: 4.042 5.937 +68: Performance: 139.257 0.172 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread @@ -168619,9 +168695,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.210 0.105 199.9 +68: Time: 0.028 0.014 199.4 68: (ns/day) (hour/ns) -68: Performance: 7.419 3.235 +68: Performance: 55.209 0.435 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread @@ -168638,13 +168714,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.256 0.128 199.9 +68: Time: 0.022 0.011 198.7 68: (ns/day) (hour/ns) -68: Performance: 6.073 3.952 +68: Performance: 71.322 0.337 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (610 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (56 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -168720,9 +168796,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.126 0.063 199.8 +68: Time: 0.033 0.017 199.4 68: (ns/day) (hour/ns) -68: Performance: 23.249 1.032 +68: Performance: 88.859 0.270 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 @@ -168741,9 +168817,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.051 0.025 199.6 +68: Time: 0.026 0.013 199.3 68: (ns/day) (hour/ns) -68: Performance: 30.604 0.784 +68: Performance: 58.601 0.410 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 @@ -168762,13 +168838,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 1.630 0.815 200.0 +68: Time: 0.026 0.013 198.9 68: (ns/day) (hour/ns) -68: Performance: 0.954 25.155 +68: Performance: 59.915 0.401 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (1104 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (63 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -168842,9 +168918,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.326 0.163 199.9 +68: Time: 0.060 0.030 199.7 68: (ns/day) (hour/ns) -68: Performance: 9.009 2.664 +68: Performance: 49.175 0.488 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread @@ -168861,9 +168937,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.051 0.026 199.6 +68: Time: 0.077 0.038 199.8 68: (ns/day) (hour/ns) -68: Performance: 30.218 0.794 +68: Performance: 20.204 1.188 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread @@ -168880,13 +168956,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.031 0.015 199.1 +68: Time: 0.023 0.012 198.7 68: (ns/day) (hour/ns) -68: Performance: 50.357 0.477 +68: Performance: 67.429 0.356 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (218 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (94 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -168962,9 +169038,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.079 0.040 199.8 +68: Time: 0.032 0.016 199.4 68: (ns/day) (hour/ns) -68: Performance: 37.035 0.648 +68: Performance: 92.635 0.259 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 @@ -168983,9 +169059,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.173 0.087 199.9 +68: Time: 0.021 0.010 199.1 68: (ns/day) (hour/ns) -68: Performance: 8.960 2.678 +68: Performance: 74.596 0.322 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 @@ -169004,14 +169080,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.349 0.175 199.9 +68: Time: 0.086 0.043 199.5 68: (ns/day) (hour/ns) -68: Performance: 4.448 5.396 +68: Performance: 17.996 1.334 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (322 ms) -68: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (3598 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (82 ms) +68: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (496 ms total) 68: 68: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact 68: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -169098,9 +169174,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.018 0.009 198.9 +68: Time: 0.028 0.014 199.1 68: (ns/day) (hour/ns) -68: Performance: 162.270 0.148 +68: Performance: 104.543 0.230 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -169118,9 +169194,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.045 0.022 199.5 +68: Time: 0.018 0.009 198.6 68: (ns/day) (hour/ns) -68: Performance: 34.665 0.692 +68: Performance: 85.005 0.282 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -169138,13 +169214,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.032 0.016 199.3 +68: Time: 0.023 0.012 198.6 68: (ns/day) (hour/ns) -68: Performance: 47.991 0.500 +68: Performance: 66.937 0.359 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (69 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (55 ms) 68: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -169229,9 +169305,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.032 0.016 199.5 +68: Time: 0.019 0.010 199.3 68: (ns/day) (hour/ns) -68: Performance: 90.461 0.265 +68: Performance: 153.615 0.156 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -169249,9 +169325,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.999 0.500 200.0 +68: Time: 0.030 0.015 199.3 68: (ns/day) (hour/ns) -68: Performance: 1.557 15.418 +68: Performance: 51.269 0.468 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -169269,14 +169345,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.363 0.182 199.9 +68: Time: 0.104 0.052 199.6 68: (ns/day) (hour/ns) -68: Performance: 4.279 5.609 +68: Performance: 14.987 1.601 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (716 ms) -68: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (785 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (95 ms) +68: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (151 ms total) 68: 68: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -169352,9 +169428,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.009 0.005 196.9 +68: Time: 0.057 0.029 199.5 68: (ns/day) (hour/ns) -68: Performance: 318.097 0.075 +68: Performance: 51.227 0.469 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread @@ -169371,9 +169447,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.018 0.009 198.8 +68: Time: 0.044 0.022 199.4 68: (ns/day) (hour/ns) -68: Performance: 84.159 0.285 +68: Performance: 34.926 0.687 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread @@ -169390,13 +169466,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.040 0.020 199.4 +68: Time: 0.049 0.024 199.5 68: (ns/day) (hour/ns) -68: Performance: 38.304 0.627 +68: Performance: 31.954 0.751 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (50 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (103 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -169470,9 +169546,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.006 197.8 +68: Time: 0.074 0.037 199.7 68: (ns/day) (hour/ns) -68: Performance: 227.110 0.106 +68: Performance: 39.852 0.602 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread @@ -169489,9 +169565,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.011 0.005 197.7 +68: Time: 0.072 0.036 199.5 68: (ns/day) (hour/ns) -68: Performance: 142.872 0.168 +68: Performance: 21.497 1.116 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread @@ -169508,13 +169584,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.028 0.014 198.9 +68: Time: 0.050 0.025 199.4 68: (ns/day) (hour/ns) -68: Performance: 55.597 0.432 +68: Performance: 31.073 0.772 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (41 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (120 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -169598,9 +169674,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.007 197.9 +68: Time: 0.118 0.059 199.8 68: (ns/day) (hour/ns) -68: Performance: 223.469 0.107 +68: Performance: 24.944 0.962 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread @@ -169617,9 +169693,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 197.5 +68: Time: 0.033 0.016 199.3 68: (ns/day) (hour/ns) -68: Performance: 126.630 0.190 +68: Performance: 47.381 0.507 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread @@ -169636,13 +169712,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.015 0.008 198.7 +68: Time: 0.044 0.022 199.5 68: (ns/day) (hour/ns) -68: Performance: 102.328 0.235 +68: Performance: 35.525 0.676 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (42 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (116 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -169726,9 +169802,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.044 0.022 199.5 +68: Time: 0.051 0.025 199.6 68: (ns/day) (hour/ns) -68: Performance: 66.339 0.362 +68: Performance: 57.991 0.414 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread @@ -169745,9 +169821,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.028 0.014 199.2 +68: Time: 0.042 0.021 199.5 68: (ns/day) (hour/ns) -68: Performance: 54.892 0.437 +68: Performance: 37.153 0.646 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread @@ -169764,13 +169840,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.056 0.028 199.4 +68: Time: 0.201 0.101 199.9 68: (ns/day) (hour/ns) -68: Performance: 27.925 0.859 +68: Performance: 7.721 3.108 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (85 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (170 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -169844,9 +169920,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.044 0.022 199.5 +68: Time: 0.194 0.097 199.9 68: (ns/day) (hour/ns) -68: Performance: 66.866 0.359 +68: Performance: 15.111 1.588 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread @@ -169863,9 +169939,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.042 0.021 199.5 +68: Time: 0.029 0.014 199.4 68: (ns/day) (hour/ns) -68: Performance: 37.157 0.646 +68: Performance: 54.332 0.442 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread @@ -169882,13 +169958,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.024 0.012 198.7 +68: Time: 0.039 0.020 199.1 68: (ns/day) (hour/ns) -68: Performance: 63.431 0.378 +68: Performance: 39.507 0.607 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (81 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (161 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -169962,9 +170038,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.029 0.014 199.0 +68: Time: 0.028 0.014 199.4 68: (ns/day) (hour/ns) -68: Performance: 102.083 0.235 +68: Performance: 104.740 0.229 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread @@ -169981,9 +170057,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.019 0.010 198.9 +68: Time: 0.061 0.031 199.7 68: (ns/day) (hour/ns) -68: Performance: 79.669 0.301 +68: Performance: 25.464 0.942 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread @@ -170000,13 +170076,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.032 0.016 198.6 +68: Time: 0.027 0.014 198.9 68: (ns/day) (hour/ns) -68: Performance: 47.906 0.501 +68: Performance: 57.240 0.419 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (56 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (74 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 68: [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (0 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 @@ -170082,9 +170158,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.065 0.032 199.7 +68: Time: 0.341 0.170 199.9 68: (ns/day) (hour/ns) -68: Performance: 45.412 0.528 +68: Performance: 8.619 2.784 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread @@ -170101,9 +170177,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.019 0.009 199.1 +68: Time: 0.119 0.059 199.8 68: (ns/day) (hour/ns) -68: Performance: 82.611 0.291 +68: Performance: 13.097 1.832 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread @@ -170120,14 +170196,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.028 0.014 198.9 +68: Time: 0.101 0.051 199.6 68: (ns/day) (hour/ns) -68: Performance: 56.112 0.428 +68: Performance: 15.373 1.561 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (70 ms) -68: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (428 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (299 ms) +68: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (1045 ms total) 68: 68: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact 68: [ RUN ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -170211,9 +170287,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.021 0.011 198.9 +68: Time: 0.026 0.013 199.2 68: (ns/day) (hour/ns) -68: Performance: 136.799 0.175 +68: Performance: 114.526 0.210 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread @@ -170230,9 +170306,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.014 0.007 198.2 +68: Time: 0.037 0.018 199.3 68: (ns/day) (hour/ns) -68: Performance: 113.498 0.211 +68: Performance: 42.146 0.569 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread @@ -170249,14 +170325,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.014 0.007 197.7 +68: Time: 0.060 0.030 199.2 68: (ns/day) (hour/ns) -68: Performance: 107.968 0.222 +68: Performance: 25.949 0.925 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (38 ms) -68: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (38 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (78 ms) +68: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (78 ms total) 68: 68: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact 68: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -170361,9 +170437,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.168 0.084 199.8 +68: Time: 0.034 0.017 199.1 68: (ns/day) (hour/ns) -68: Performance: 17.430 1.377 +68: Performance: 86.989 0.276 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -170381,9 +170457,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.029 0.015 198.4 +68: Time: 0.034 0.017 199.2 68: (ns/day) (hour/ns) -68: Performance: 53.108 0.452 +68: Performance: 45.146 0.532 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -170401,13 +170477,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.014 0.007 197.5 +68: Time: 0.269 0.135 199.9 68: (ns/day) (hour/ns) -68: Performance: 110.379 0.217 +68: Performance: 5.772 4.158 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (157 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (193 ms) 68: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -170510,9 +170586,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.149 0.075 199.8 +68: Time: 2.168 1.084 200.0 68: (ns/day) (hour/ns) -68: Performance: 19.665 1.220 +68: Performance: 1.355 17.714 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -170530,9 +170606,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.133 0.067 199.8 +68: Time: 0.343 0.172 199.9 68: (ns/day) (hour/ns) -68: Performance: 11.670 2.056 +68: Performance: 4.532 5.296 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -170550,18 +170626,18 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.724 0.362 199.9 +68: Time: 0.093 0.047 199.5 68: (ns/day) (hour/ns) -68: Performance: 2.149 11.170 +68: Performance: 16.704 1.437 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (519 ms) -68: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (677 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (1576 ms) +68: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (1769 ms total) 68: 68: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact 68: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 -68: Setting the AWH bias MC random seed to -318780425 +68: Setting the AWH bias MC random seed to -30162977 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -170592,7 +170668,7 @@ 68: 3 1 0 158.667 deg 0.000 deg 68: 68: There were 3 NOTEs -68: Setting the AWH bias MC random seed to 2130557803 +68: Setting the AWH bias MC random seed to 1610555389 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -170677,9 +170753,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.082 0.041 199.3 +68: Time: 0.092 0.046 199.1 68: (ns/day) (hour/ns) -68: Performance: 35.832 0.670 +68: Performance: 31.877 0.753 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread @@ -170696,9 +170772,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.049 0.025 198.6 +68: Time: 0.080 0.041 197.5 68: (ns/day) (hour/ns) -68: Performance: 31.348 0.766 +68: Performance: 19.174 1.252 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread @@ -170715,15 +170791,15 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.077 0.039 199.3 +68: Time: 0.100 0.050 199.2 68: (ns/day) (hour/ns) -68: Performance: 20.161 1.190 +68: Performance: 15.451 1.553 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (144 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (305 ms) 68: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 -68: Setting the AWH bias MC random seed to 1994128381 +68: Setting the AWH bias MC random seed to -1494589062 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -170754,7 +170830,7 @@ 68: 3 1 0 158.667 deg 0.000 deg 68: 68: There were 3 NOTEs -68: Setting the AWH bias MC random seed to -1745491025 +68: Setting the AWH bias MC random seed to -1638142979 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -170839,9 +170915,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.043 0.021 198.7 +68: Time: 0.074 0.037 199.0 68: (ns/day) (hour/ns) -68: Performance: 68.357 0.351 +68: Performance: 39.494 0.608 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread @@ -170858,9 +170934,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.035 0.018 197.8 +68: Time: 0.060 0.030 198.4 68: (ns/day) (hour/ns) -68: Performance: 43.549 0.551 +68: Performance: 25.670 0.935 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread @@ -170877,14 +170953,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.029 0.015 198.1 +68: Time: 0.059 0.030 198.8 68: (ns/day) (hour/ns) -68: Performance: 52.338 0.459 +68: Performance: 26.215 0.916 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (107 ms) -68: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (252 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (232 ms) +68: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (537 ms total) 68: 68: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact 68: [ RUN ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -170982,9 +171058,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.025 0.013 199.2 +68: Time: 0.077 0.038 199.6 68: (ns/day) (hour/ns) -68: Performance: 115.731 0.207 +68: Performance: 38.227 0.628 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread @@ -171001,9 +171077,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.020 0.010 198.6 +68: Time: 0.047 0.023 199.4 68: (ns/day) (hour/ns) -68: Performance: 75.826 0.317 +68: Performance: 33.280 0.721 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread @@ -171020,14 +171096,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.043 0.022 198.8 +68: Time: 0.039 0.020 198.1 68: (ns/day) (hour/ns) -68: Performance: 36.074 0.665 +68: Performance: 39.223 0.612 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (105 ms) -68: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (105 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (153 ms) +68: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (153 ms total) 68: 68: [----------] 3 tests from Checking/InitialConstraintsTest 68: [ RUN ] Checking/InitialConstraintsTest.Works/0 @@ -171059,7 +171135,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to -148897812 +68: Setting the LD random seed to -70565953 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -171086,11 +171162,11 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.034 0.017 198.8 +68: Time: 0.015 0.007 197.7 68: (ns/day) (hour/ns) -68: Performance: 10.133 2.368 +68: Performance: 23.413 1.025 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0_spc-and-methanol.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (22 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (17 ms) 68: [ RUN ] Checking/InitialConstraintsTest.Works/1 68: Number of degrees of freedom in T-Coupling group rest is 11.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -171120,7 +171196,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to -815798307 +68: Setting the LD random seed to -1085902917 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -171147,11 +171223,11 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.015 0.008 198.9 +68: Time: 0.033 0.016 199.3 68: (ns/day) (hour/ns) -68: Performance: 22.657 1.059 +68: Performance: 10.576 2.269 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1_spc-and-methanol.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (14 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (27 ms) 68: [ RUN ] Checking/InitialConstraintsTest.Works/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_input.mdp]: @@ -171187,7 +171263,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to -1478625353 +68: Setting the LD random seed to -445678602 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -171214,17 +171290,17 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.011 0.006 198.5 +68: Time: 0.019 0.010 198.7 68: (ns/day) (hour/ns) -68: Performance: 31.228 0.769 +68: Performance: 17.816 1.347 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_spc-and-methanol.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (12 ms) -68: [----------] 3 tests from Checking/InitialConstraintsTest (49 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (18 ms) +68: [----------] 3 tests from Checking/InitialConstraintsTest (63 ms total) 68: 68: [----------] Global test environment tear-down -68: [==========] 76 tests from 13 test suites ran. (14773 ms total) +68: [==========] 76 tests from 13 test suites ran. (10676 ms total) 68: [ PASSED ] 76 tests. -68/92 Test #68: MdrunIOTests .............................. Passed 14.79 sec +68/92 Test #68: MdrunIOTests .............................. Passed 10.69 sec test 69 Start 69: MdrunTestsOneRank @@ -171276,7 +171352,7 @@ 69: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 69: starting mdrun 'Channel_coco in octane membrane' 69: 2 steps, 0.0 ps. -69: Setting the LD random seed to -283457 +69: Setting the LD random seed to -1082392627 69: 69: Generated 330891 of the 330891 non-bonded parameter combinations 69: @@ -171320,10 +171396,13 @@ 69: 69: Writing final coordinates. 69: +69: NOTE: 32 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 3.848 1.924 200.0 +69: Time: 0.316 0.158 199.9 69: (ns/day) (hour/ns) -69: Performance: 0.674 35.628 +69: Performance: 8.193 2.929 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 69: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps @@ -171353,11 +171432,11 @@ 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.275 0.137 199.9 +69: Time: 0.235 0.117 199.9 69: (ns/day) (hour/ns) -69: Performance: 9.435 2.544 -69: [ OK ] CompelTest.SwapCanRun (2463 ms) -69: [----------] 1 test from CompelTest (2463 ms total) +69: Performance: 11.037 2.174 +69: [ OK ] CompelTest.SwapCanRun (779 ms) +69: [----------] 1 test from CompelTest (779 ms total) 69: 69: [----------] 6 tests from BondedInteractionsTest 69: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -171404,10 +171483,10 @@ 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 185.2 +69: Time: 0.001 0.000 186.8 69: (ns/day) (hour/ns) -69: Performance: 297.283 0.081 -69: Setting the LD random seed to -307396930 +69: Performance: 265.680 0.090 +69: Setting the LD random seed to -570700289 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -171416,7 +171495,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.NormalBondWorks (5 ms) +69: [ OK ] BondedInteractionsTest.NormalBondWorks (7 ms) 69: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: @@ -171461,10 +171540,10 @@ 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 184.9 +69: Time: 0.001 0.000 185.9 69: (ns/day) (hour/ns) -69: Performance: 329.444 0.073 -69: Setting the LD random seed to -154676755 +69: Performance: 275.162 0.087 +69: Setting the LD random seed to -336674822 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -171473,7 +171552,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.TabulatedBondWorks (8 ms) +69: [ OK ] BondedInteractionsTest.TabulatedBondWorks (7 ms) 69: [ RUN ] BondedInteractionsTest.NormalAngleWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: @@ -171514,14 +171593,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 20 % of the run time was spent in pair search, +69: NOTE: 23 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 184.0 +69: Time: 0.001 0.000 186.1 69: (ns/day) (hour/ns) -69: Performance: 358.091 0.067 -69: Setting the LD random seed to -251827538 +69: Performance: 286.473 0.084 +69: Setting the LD random seed to -268964099 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -171530,7 +171609,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.NormalAngleWorks (4 ms) +69: [ OK ] BondedInteractionsTest.NormalAngleWorks (6 ms) 69: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: @@ -171571,14 +171650,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 19 % of the run time was spent in pair search, +69: NOTE: 21 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 184.5 +69: Time: 0.001 0.000 186.8 69: (ns/day) (hour/ns) -69: Performance: 352.175 0.068 -69: Setting the LD random seed to -566243341 +69: Performance: 265.875 0.090 +69: Setting the LD random seed to -1526874725 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -171587,7 +171666,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (8 ms) +69: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (7 ms) 69: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: @@ -171628,14 +171707,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 19 % of the run time was spent in pair search, +69: NOTE: 22 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 184.2 +69: Time: 0.001 0.000 185.6 69: (ns/day) (hour/ns) -69: Performance: 341.232 0.070 -69: Setting the LD random seed to -17049857 +69: Performance: 292.957 0.082 +69: Setting the LD random seed to 1507848191 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -171685,14 +171764,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 20 % of the run time was spent in pair search, +69: NOTE: 23 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 184.3 +69: Time: 0.001 0.000 186.3 69: (ns/day) (hour/ns) -69: Performance: 373.211 0.064 -69: Setting the LD random seed to -75506180 +69: Performance: 270.641 0.089 +69: Setting the LD random seed to -67260929 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -171701,8 +171780,8 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (4 ms) -69: [----------] 6 tests from BondedInteractionsTest (38 ms total) +69: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (7 ms) +69: [----------] 6 tests from BondedInteractionsTest (43 ms total) 69: 69: [----------] 2 tests from BoxDeformationTest 69: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -171738,26 +171817,26 @@ 69: starting mdrun 'Argon' 69: 0 steps, 0.0 ps. 69: -69: NOTE: 30 % of the run time was spent in pair search, +69: NOTE: 31 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 172.2 +69: Time: 0.000 0.000 171.3 69: (ns/day) (hour/ns) -69: Performance: 739.567 0.032 +69: Performance: 601.973 0.040 69: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as double precision energy file -69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1018887519 +69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 934788957 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: -69: Setting gen_seed to 2147409913 +69: Setting gen_seed to -377987 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (7 ms) +69: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (6 ms) 69: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: @@ -171786,7 +171865,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 20 steps, 0.0 ps. -69: Setting the LD random seed to -135598609 +69: Setting the LD random seed to -604014723 69: 69: Generated 330891 of the 330891 non-bonded parameter combinations 69: @@ -171807,12 +171886,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.165 0.083 199.9 +69: Time: 0.090 0.045 199.6 69: (ns/day) (hour/ns) -69: Performance: 43.850 0.547 +69: Performance: 80.895 0.297 69: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as double precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (386 ms) -69: [----------] 2 tests from BoxDeformationTest (393 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (340 ms) +69: [----------] 2 tests from BoxDeformationTest (347 ms total) 69: 69: [----------] 1 test from PositionRestraintCommTest 69: [ RUN ] PositionRestraintCommTest.PositionRestraintsTwoCOMs @@ -171862,7 +171941,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'Channel_coco in octane membrane' 69: 10 steps, 0.0 ps. -69: Setting the LD random seed to 498966103 +69: Setting the LD random seed to -156764685 69: 69: Generated 330891 of the 330891 non-bonded parameter combinations 69: @@ -171901,13 +171980,16 @@ 69: 69: Writing final coordinates. 69: +69: NOTE: 10 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.388 0.194 199.9 +69: Time: 0.363 0.182 199.9 69: (ns/day) (hour/ns) -69: Performance: 9.789 2.452 +69: Performance: 10.471 2.292 69: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.edr as double precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (531 ms) -69: [----------] 1 test from PositionRestraintCommTest (532 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (562 ms) +69: [----------] 1 test from PositionRestraintCommTest (562 ms total) 69: 69: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 69: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -171946,7 +172028,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -121700613 +69: Setting the LD random seed to -1080213509 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -171969,9 +172051,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.013 0.006 198.1 +69: Time: 0.037 0.018 199.1 69: (ns/day) (hour/ns) -69: Performance: 68.115 0.352 +69: Performance: 23.384 1.026 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -172007,7 +172089,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -272696362 +69: Setting the LD random seed to -8618561 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -172030,9 +172112,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.024 0.012 198.8 +69: Time: 0.056 0.028 199.5 69: (ns/day) (hour/ns) -69: Performance: 36.048 0.666 +69: Performance: 15.257 1.573 69: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (double precision) @@ -172040,7 +172122,7 @@ 69: 69: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (311 ms) +69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (347 ms) 69: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: @@ -172077,7 +172159,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -3687693 +69: Setting the LD random seed to -1101266945 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -172100,9 +172182,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.039 0.020 199.1 +69: Time: 0.332 0.166 199.8 69: (ns/day) (hour/ns) -69: Performance: 22.053 1.088 +69: Performance: 2.601 9.226 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -172140,7 +172222,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -33620227 +69: Setting the LD random seed to -275145809 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -172163,17 +172245,17 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.035 0.018 199.4 +69: Time: 0.079 0.040 199.4 69: (ns/day) (hour/ns) -69: Performance: 24.602 0.976 +69: Performance: 10.876 2.207 69: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 69: 69: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (69 ms) -69: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (381 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (236 ms) +69: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (584 ms total) 69: 69: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 69: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -172205,7 +172287,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -151203611 +69: Setting the LD random seed to -1949389506 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -172222,9 +172304,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.109 0.054 199.6 +69: Time: 0.033 0.017 199.0 69: (ns/day) (hour/ns) -69: Performance: 7.937 3.024 +69: Performance: 26.134 0.918 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -172255,7 +172337,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to 800832893 +69: Setting the LD random seed to -218112584 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -172272,17 +172354,17 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.018 0.009 198.1 +69: Time: 0.026 0.013 198.0 69: (ns/day) (hour/ns) -69: Performance: 48.192 0.498 +69: Performance: 32.498 0.739 69: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 69: 69: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (77 ms) -69: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (77 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (41 ms) +69: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (41 ms total) 69: 69: [----------] 12 tests from FreezeWorks/FreezeGroupTest 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -172362,12 +172444,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.022 0.011 198.4 +69: Time: 0.487 0.244 199.9 69: (ns/day) (hour/ns) -69: Performance: 69.623 0.345 +69: Performance: 3.190 7.524 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (22 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (255 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -172444,12 +172526,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.035 0.017 199.0 +69: Time: 0.018 0.009 197.2 69: (ns/day) (hour/ns) -69: Performance: 44.450 0.540 +69: Performance: 83.365 0.288 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (30 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (24 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -172527,12 +172609,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.057 0.029 199.5 +69: Time: 0.017 0.008 197.3 69: (ns/day) (hour/ns) -69: Performance: 27.146 0.884 +69: Performance: 92.553 0.259 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (47 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (22 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: @@ -172610,12 +172692,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.093 0.047 199.7 +69: Time: 0.024 0.012 198.2 69: (ns/day) (hour/ns) -69: Performance: 16.637 1.443 +69: Performance: 64.523 0.372 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (61 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (24 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: @@ -172692,12 +172774,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.050 0.025 199.4 +69: Time: 0.020 0.010 198.0 69: (ns/day) (hour/ns) -69: Performance: 31.073 0.772 +69: Performance: 77.590 0.309 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (67 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (24 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 69: ./src/programs/mdrun/tests/freezegroups.cpp:209: Skipped 69: Parrinello-Rahman is not implemented in md-vv. @@ -172774,12 +172856,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.011 0.006 198.5 +69: Time: 0.020 0.010 198.8 69: (ns/day) (hour/ns) -69: Performance: 139.279 0.172 +69: Performance: 76.242 0.315 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (21 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (25 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -172852,12 +172934,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.010 0.005 198.0 +69: Time: 0.021 0.011 198.6 69: (ns/day) (hour/ns) -69: Performance: 155.191 0.155 +69: Performance: 73.445 0.327 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (20 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (25 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -172930,12 +173012,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.048 0.024 199.4 +69: Time: 0.021 0.011 198.5 69: (ns/day) (hour/ns) -69: Performance: 32.147 0.747 +69: Performance: 72.668 0.330 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (39 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (26 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -173006,12 +173088,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.023 0.011 198.8 +69: Time: 0.024 0.012 198.4 69: (ns/day) (hour/ns) -69: Performance: 68.078 0.353 +69: Performance: 64.787 0.370 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (45 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (56 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -173082,12 +173164,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.029 0.015 198.8 +69: Time: 0.028 0.014 198.8 69: (ns/day) (hour/ns) -69: Performance: 53.466 0.449 +69: Performance: 55.442 0.433 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (50 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (61 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -173158,13 +173240,13 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.015 0.007 198.6 +69: Time: 0.021 0.011 198.2 69: (ns/day) (hour/ns) -69: Performance: 106.418 0.226 +69: Performance: 73.903 0.325 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (41 ms) -69: [----------] 12 tests from FreezeWorks/FreezeGroupTest (450 ms total) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (54 ms) +69: [----------] 12 tests from FreezeWorks/FreezeGroupTest (602 ms total) 69: 69: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -173211,7 +173293,7 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Setting gen_seed to -860426689 +69: Setting gen_seed to -139634260 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: @@ -173220,11 +173302,11 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.525 0.262 199.9 +69: Time: 0.025 0.013 198.6 69: (ns/day) (hour/ns) -69: Performance: 5.928 4.049 +69: Performance: 123.238 0.195 69: -69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (427 ms) +69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (20 ms) 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -173268,7 +173350,7 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Setting gen_seed to -1141383218 +69: Setting gen_seed to -1101201414 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: @@ -173277,11 +173359,11 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.025 0.013 199.1 +69: Time: 0.670 0.335 199.9 69: (ns/day) (hour/ns) -69: Performance: 122.307 0.196 +69: Performance: 4.643 5.169 69: -69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (18 ms) +69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (343 ms) 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -173326,7 +173408,7 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Setting gen_seed to 2147217261 +69: Setting gen_seed to 2080078079 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: @@ -173335,11 +173417,11 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.013 0.006 198.4 +69: Time: 0.021 0.011 198.5 69: (ns/day) (hour/ns) -69: Performance: 245.557 0.098 +69: Performance: 146.703 0.164 69: -69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (11 ms) +69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (17 ms) 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -173383,7 +173465,7 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Setting gen_seed to 1744820815 +69: Setting gen_seed to -121717828 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: @@ -173392,19 +173474,19 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.010 0.005 197.8 +69: Time: 0.016 0.008 197.9 69: (ns/day) (hour/ns) -69: Performance: 319.378 0.075 +69: Performance: 194.902 0.123 69: -69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (10 ms) -69: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (468 ms total) +69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (15 ms) +69: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (397 ms total) 69: 69: [----------] Global test environment tear-down -69: [==========] 29 tests from 8 test suites ran. (5044 ms total) +69: [==========] 29 tests from 8 test suites ran. (3818 ms total) 69: [ PASSED ] 28 tests. 69: [ SKIPPED ] 1 test, listed below: 69: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -69/92 Test #69: MdrunTestsOneRank ......................... Passed 5.07 sec +69/92 Test #69: MdrunTestsOneRank ......................... Passed 3.83 sec test 70 Start 70: MdrunTestsTwoRanks @@ -173456,7 +173538,7 @@ 70: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 70: starting mdrun 'Channel_coco in octane membrane' 70: 2 steps, 0.0 ps. -70: Setting the LD random seed to -1074282521 +70: Setting the LD random seed to 1071510389 70: 70: Generated 330891 of the 330891 non-bonded parameter combinations 70: @@ -173503,19 +173585,19 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 2.0%. -70: The balanceable part of the MD step is 26%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 0.5%. +70: Average load imbalance: 12.3%. +70: The balanceable part of the MD step is 17%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 2.1%. 70: 70: 70: NOTE: 4 % of the run time was spent in domain decomposition, -70: 24 % of the run time was spent in pair search, +70: 26 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.454 0.114 399.6 +70: Time: 0.690 0.173 399.7 70: (ns/day) (hour/ns) -70: Performance: 11.397 2.106 +70: Performance: 7.509 3.196 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 70: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps @@ -173541,15 +173623,12 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 18 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.337 0.084 399.5 +70: Time: 2.133 0.534 399.9 70: (ns/day) (hour/ns) -70: Performance: 15.366 1.562 -70: [ OK ] CompelTest.SwapCanRun (579 ms) -70: [----------] 1 test from CompelTest (579 ms total) +70: Performance: 2.429 9.881 +70: [ OK ] CompelTest.SwapCanRun (1167 ms) +70: [----------] 1 test from CompelTest (1167 ms total) 70: 70: [----------] 6 tests from BondedInteractionsTest 70: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -173592,15 +173671,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 19 % of the run time was spent in domain decomposition, -70: 15 % of the run time was spent in pair search, +70: NOTE: 21 % of the run time was spent in domain decomposition, +70: 18 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.000 379.9 +70: Time: 0.001 0.000 381.9 70: (ns/day) (hour/ns) -70: Performance: 210.997 0.114 -70: Setting the LD random seed to -715456579 +70: Performance: 232.822 0.103 +70: Setting the LD random seed to -8431617 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -173609,7 +173688,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.NormalBondWorks (9 ms) +70: [ OK ] BondedInteractionsTest.NormalBondWorks (8 ms) 70: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: @@ -173650,15 +173729,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 14 % of the run time was spent in domain decomposition, -70: 11 % of the run time was spent in pair search, +70: NOTE: 15 % of the run time was spent in domain decomposition, +70: 12 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 383.0 +70: Time: 0.002 0.001 386.1 70: (ns/day) (hour/ns) -70: Performance: 148.125 0.162 -70: Setting the LD random seed to -1980825609 +70: Performance: 151.247 0.159 +70: Setting the LD random seed to -98403907 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -173667,7 +173746,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.TabulatedBondWorks (8 ms) +70: [ OK ] BondedInteractionsTest.TabulatedBondWorks (9 ms) 70: [ RUN ] BondedInteractionsTest.NormalAngleWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: @@ -173708,15 +173787,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 22 % of the run time was spent in domain decomposition, -70: 16 % of the run time was spent in pair search, +70: NOTE: 15 % of the run time was spent in domain decomposition, +70: 12 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.000 381.6 +70: Time: 0.002 0.001 386.4 70: (ns/day) (hour/ns) -70: Performance: 198.623 0.121 -70: Setting the LD random seed to -672146437 +70: Performance: 152.842 0.157 +70: Setting the LD random seed to 469040120 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -173725,7 +173804,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.NormalAngleWorks (7 ms) +70: [ OK ] BondedInteractionsTest.NormalAngleWorks (8 ms) 70: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: @@ -173766,15 +173845,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 22 % of the run time was spent in domain decomposition, -70: 16 % of the run time was spent in pair search, +70: NOTE: 15 % of the run time was spent in domain decomposition, +70: 13 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.000 380.5 +70: Time: 0.002 0.001 386.1 70: (ns/day) (hour/ns) -70: Performance: 196.469 0.122 -70: Setting the LD random seed to -1342767377 +70: Performance: 159.221 0.151 +70: Setting the LD random seed to 1023081654 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -173824,15 +173903,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 24 % of the run time was spent in domain decomposition, -70: 15 % of the run time was spent in pair search, +70: NOTE: 19 % of the run time was spent in domain decomposition, +70: 13 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.000 381.5 +70: Time: 0.002 0.001 387.4 70: (ns/day) (hour/ns) -70: Performance: 193.790 0.124 -70: Setting the LD random seed to -8662529 +70: Performance: 135.573 0.177 +70: Setting the LD random seed to -688111877 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -173882,15 +173961,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 21 % of the run time was spent in domain decomposition, -70: 16 % of the run time was spent in pair search, +70: NOTE: 14 % of the run time was spent in domain decomposition, +70: 11 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.000 381.4 +70: Time: 0.002 0.001 387.4 70: (ns/day) (hour/ns) -70: Performance: 201.607 0.119 -70: Setting the LD random seed to -26224656 +70: Performance: 141.668 0.169 +70: Setting the LD random seed to -67371906 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -173899,8 +173978,8 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (7 ms) -70: [----------] 6 tests from BondedInteractionsTest (50 ms total) +70: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (9 ms) +70: [----------] 6 tests from BondedInteractionsTest (54 ms total) 70: 70: [----------] 2 tests from BoxDeformationTest 70: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -173936,22 +174015,22 @@ 70: starting mdrun 'Argon' 70: 0 steps, 0.0 ps. 70: -70: NOTE: 23 % of the run time was spent in domain decomposition, -70: 22 % of the run time was spent in pair search, +70: NOTE: 40 % of the run time was spent in domain decomposition, +70: 21 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 305.1 +70: Time: 0.001 0.000 330.1 70: (ns/day) (hour/ns) -70: Performance: 513.297 0.047 +70: Performance: 391.031 0.061 70: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as double precision energy file -70: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -239378497 +70: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -37281821 70: 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: -70: Setting gen_seed to -50331665 +70: Setting gen_seed to 2145377015 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -173985,7 +174064,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 20 steps, 0.0 ps. -70: Setting the LD random seed to -1080033289 +70: Setting the LD random seed to -1141559297 70: 70: Generated 330891 of the 330891 non-bonded parameter combinations 70: @@ -174008,18 +174087,23 @@ 70: 70: Dynamic load balancing report: 70: DLB got disabled because it was unsuitable to use. -70: Average load imbalance: 4.3%. -70: The balanceable part of the MD step is 58%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 2.5%. +70: Average load imbalance: 22.3%. +70: The balanceable part of the MD step is 50%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 11.2%. 70: +70: NOTE: 11.2 % of the available CPU time was lost due to load imbalance +70: in the domain decomposition. +70: You can consider manually changing the decomposition (option -dd); +70: e.g. by using fewer domains along the box dimension in which there is +70: considerable inhomogeneity in the simulated system. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.088 0.022 398.3 +70: Time: 0.215 0.054 399.3 70: (ns/day) (hour/ns) -70: Performance: 164.737 0.146 +70: Performance: 67.267 0.357 70: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as double precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (309 ms) -70: [----------] 2 tests from BoxDeformationTest (319 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (365 ms) +70: [----------] 2 tests from BoxDeformationTest (374 ms total) 70: 70: [----------] 1 test from PositionRestraintCommTest 70: [ RUN ] PositionRestraintCommTest.PositionRestraintsTwoCOMs @@ -174069,7 +174153,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Channel_coco in octane membrane' 70: 10 steps, 0.0 ps. -70: Setting the LD random seed to -152182801 +70: Setting the LD random seed to -940593185 70: 70: Generated 330891 of the 330891 non-bonded parameter combinations 70: @@ -174108,16 +174192,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 30 % of the run time was spent communicating energies, +70: NOTE: 46 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 2.267 0.567 399.9 +70: Time: 5.535 1.384 400.0 70: (ns/day) (hour/ns) -70: Performance: 3.354 7.156 +70: Performance: 1.374 17.472 70: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.edr as double precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (1512 ms) -70: [----------] 1 test from PositionRestraintCommTest (1512 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (1750 ms) +70: [----------] 1 test from PositionRestraintCommTest (1750 ms total) 70: 70: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 70: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -174156,7 +174240,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to 1891021815 +70: Setting the LD random seed to -338991411 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: @@ -174178,13 +174262,13 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 47 % of the run time was spent communicating energies, +70: NOTE: 40 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.120 0.030 396.3 +70: Time: 0.043 0.011 394.7 70: (ns/day) (hour/ns) -70: Performance: 14.255 1.684 +70: Performance: 39.746 0.604 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -174220,7 +174304,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -1371684917 +70: Setting the LD random seed to -163856825 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: @@ -174242,13 +174326,13 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 39 % of the run time was spent communicating energies, +70: NOTE: 40 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.025 0.006 393.7 +70: Time: 0.036 0.009 394.4 70: (ns/day) (hour/ns) -70: Performance: 67.022 0.358 +70: Performance: 47.579 0.504 70: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (double precision) @@ -174256,7 +174340,7 @@ 70: 70: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (497 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (376 ms) 70: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: @@ -174293,7 +174377,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to 2109962095 +70: Setting the LD random seed to -1382091522 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: @@ -174315,13 +174399,13 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 45 % of the run time was spent communicating energies, +70: NOTE: 39 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.071 0.018 398.3 +70: Time: 0.036 0.009 395.6 70: (ns/day) (hour/ns) -70: Performance: 24.179 0.993 +70: Performance: 48.078 0.499 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -174359,7 +174443,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -1078984753 +70: Setting the LD random seed to -571515010 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: @@ -174381,21 +174465,21 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 45 % of the run time was spent communicating energies, +70: NOTE: 42 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.051 0.013 397.7 +70: Time: 0.036 0.009 395.2 70: (ns/day) (hour/ns) -70: Performance: 33.751 0.711 +70: Performance: 47.060 0.510 70: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 70: 70: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (177 ms) -70: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (674 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (59 ms) +70: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (435 ms total) 70: 70: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 70: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -174427,7 +174511,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -127447041 +70: Setting the LD random seed to -1630088865 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -174443,13 +174527,13 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 49 % of the run time was spent communicating energies, +70: NOTE: 47 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.078 0.020 397.5 +70: Time: 0.047 0.012 395.5 70: (ns/day) (hour/ns) -70: Performance: 22.091 1.086 +70: Performance: 36.637 0.655 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -174480,7 +174564,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -1212459781 +70: Setting the LD random seed to -29362181 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -174496,21 +174580,21 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 49 % of the run time was spent communicating energies, +70: NOTE: 47 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.101 0.025 398.7 +70: Time: 0.045 0.011 395.9 70: (ns/day) (hour/ns) -70: Performance: 17.107 1.403 +70: Performance: 38.091 0.630 70: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 70: 70: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (61 ms) -70: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (61 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (41 ms) +70: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (41 ms total) 70: 70: [----------] 12 tests from FreezeWorks/FreezeGroupTest 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -174592,27 +174676,21 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 18.8%. -70: The balanceable part of the MD step is 43%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 8.1%. +70: Average load imbalance: 4.3%. +70: The balanceable part of the MD step is 46%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 2.0%. 70: -70: NOTE: 8.1 % of the available CPU time was lost due to load imbalance -70: in the domain decomposition. -70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -70: You can also consider manually changing the decomposition (option -dd); -70: e.g. by using fewer domains along the box dimension in which there is -70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 47 % of the run time was spent communicating energies, +70: NOTE: 45 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.064 0.016 397.6 +70: Time: 0.036 0.009 397.1 70: (ns/day) (hour/ns) -70: Performance: 48.176 0.498 +70: Performance: 85.628 0.280 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (38 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (21 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -174691,27 +174769,21 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 18.2%. -70: The balanceable part of the MD step is 42%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 7.6%. +70: Average load imbalance: 6.8%. +70: The balanceable part of the MD step is 30%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 2.1%. 70: -70: NOTE: 7.6 % of the available CPU time was lost due to load imbalance -70: in the domain decomposition. -70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -70: You can also consider manually changing the decomposition (option -dd); -70: e.g. by using fewer domains along the box dimension in which there is -70: considerable inhomogeneity in the simulated system. 70: 70: NOTE: 46 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.055 0.014 397.2 +70: Time: 0.045 0.011 397.2 70: (ns/day) (hour/ns) -70: Performance: 56.129 0.428 +70: Performance: 69.312 0.346 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (29 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (25 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -174791,27 +174863,27 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 18.1%. -70: The balanceable part of the MD step is 39%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 7.0%. +70: Average load imbalance: 18.7%. +70: The balanceable part of the MD step is 27%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 5.0%. 70: -70: NOTE: 7.0 % of the available CPU time was lost due to load imbalance +70: NOTE: 5.0 % of the available CPU time was lost due to load imbalance 70: in the domain decomposition. 70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 70: You can also consider manually changing the decomposition (option -dd); 70: e.g. by using fewer domains along the box dimension in which there is 70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 49 % of the run time was spent communicating energies, +70: NOTE: 45 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.118 0.029 399.0 +70: Time: 0.047 0.012 397.5 70: (ns/day) (hour/ns) -70: Performance: 26.372 0.910 +70: Performance: 65.897 0.364 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (41 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (24 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: @@ -174891,27 +174963,21 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 15.1%. -70: The balanceable part of the MD step is 42%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 6.4%. +70: Average load imbalance: 10.1%. +70: The balanceable part of the MD step is 45%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 4.5%. 70: -70: NOTE: 6.4 % of the available CPU time was lost due to load imbalance -70: in the domain decomposition. -70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -70: You can also consider manually changing the decomposition (option -dd); -70: e.g. by using fewer domains along the box dimension in which there is -70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 49 % of the run time was spent communicating energies, +70: NOTE: 44 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.190 0.048 399.3 +70: Time: 0.035 0.009 394.7 70: (ns/day) (hour/ns) -70: Performance: 16.357 1.467 +70: Performance: 87.488 0.274 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (59 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (22 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: @@ -174990,27 +175056,27 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 20.0%. -70: The balanceable part of the MD step is 49%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 9.9%. +70: Average load imbalance: 14.6%. +70: The balanceable part of the MD step is 48%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 7.0%. 70: -70: NOTE: 9.9 % of the available CPU time was lost due to load imbalance +70: NOTE: 7.0 % of the available CPU time was lost due to load imbalance 70: in the domain decomposition. 70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 70: You can also consider manually changing the decomposition (option -dd); 70: e.g. by using fewer domains along the box dimension in which there is 70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 48 % of the run time was spent communicating energies, +70: NOTE: 43 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.115 0.029 398.5 +70: Time: 0.037 0.009 397.3 70: (ns/day) (hour/ns) -70: Performance: 27.002 0.889 +70: Performance: 82.405 0.291 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (40 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (23 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 70: ./src/programs/mdrun/tests/freezegroups.cpp:209: Skipped 70: Parrinello-Rahman is not implemented in md-vv. @@ -175086,16 +175152,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 46 % of the run time was spent communicating energies, +70: NOTE: 43 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.102 0.025 399.1 +70: Time: 0.031 0.008 397.2 70: (ns/day) (hour/ns) -70: Performance: 30.552 0.786 +70: Performance: 98.145 0.245 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (40 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (23 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -175167,16 +175233,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 48 % of the run time was spent communicating energies, +70: NOTE: 49 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.118 0.030 393.7 +70: Time: 0.326 0.082 399.6 70: (ns/day) (hour/ns) -70: Performance: 25.897 0.927 +70: Performance: 9.538 2.516 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (45 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (97 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -175248,16 +175314,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 46 % of the run time was spent communicating energies, +70: NOTE: 48 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.038 0.010 396.2 +70: Time: 0.086 0.022 398.8 70: (ns/day) (hour/ns) -70: Performance: 80.211 0.299 +70: Performance: 36.123 0.664 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (26 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (36 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -175331,12 +175397,12 @@ 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.306 0.076 399.7 +70: Time: 1.548 0.387 399.9 70: (ns/day) (hour/ns) -70: Performance: 10.168 2.360 +70: Performance: 2.009 11.945 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (110 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (426 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -175406,16 +175472,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 49 % of the run time was spent communicating energies, +70: NOTE: 46 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.121 0.030 398.9 +70: Time: 0.045 0.011 397.9 70: (ns/day) (hour/ns) -70: Performance: 25.556 0.939 +70: Performance: 69.055 0.348 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (64 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (46 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -175485,17 +175551,17 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 49 % of the run time was spent communicating energies, +70: NOTE: 46 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.165 0.041 399.3 +70: Time: 0.039 0.010 397.9 70: (ns/day) (hour/ns) -70: Performance: 18.790 1.277 +70: Performance: 79.012 0.304 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (75 ms) -70: [----------] 12 tests from FreezeWorks/FreezeGroupTest (572 ms total) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (45 ms) +70: [----------] 12 tests from FreezeWorks/FreezeGroupTest (793 ms total) 70: 70: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -175542,7 +175608,7 @@ 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: -70: Setting gen_seed to 2123530157 +70: Setting gen_seed to -1342592034 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -175553,20 +175619,20 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 1.2%. -70: The balanceable part of the MD step is 33%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 0.4%. +70: Average load imbalance: 7.4%. +70: The balanceable part of the MD step is 39%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 2.8%. 70: 70: -70: NOTE: 49 % of the run time was spent communicating energies, +70: NOTE: 47 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.173 0.043 399.3 +70: Time: 0.051 0.013 397.6 70: (ns/day) (hour/ns) -70: Performance: 35.851 0.669 +70: Performance: 122.117 0.197 70: -70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (54 ms) +70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (18 ms) 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -175610,7 +175676,7 @@ 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: -70: Setting gen_seed to -772082501 +70: Setting gen_seed to 2147187647 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -175621,20 +175687,20 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 9.5%. -70: The balanceable part of the MD step is 38%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 3.6%. +70: Average load imbalance: 1.0%. +70: The balanceable part of the MD step is 39%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 0.4%. 70: 70: -70: NOTE: 48 % of the run time was spent communicating energies, +70: NOTE: 47 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.082 0.021 398.5 +70: Time: 0.049 0.012 397.8 70: (ns/day) (hour/ns) -70: Performance: 75.537 0.318 +70: Performance: 125.987 0.190 70: -70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (39 ms) +70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (24 ms) 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -175679,7 +175745,7 @@ 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: -70: Setting gen_seed to -1074922533 +70: Setting gen_seed to -68175939 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -175690,20 +175756,20 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 6.0%. -70: The balanceable part of the MD step is 49%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 2.9%. +70: Average load imbalance: 6.5%. +70: The balanceable part of the MD step is 44%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 2.8%. 70: 70: -70: NOTE: 48 % of the run time was spent communicating energies, +70: NOTE: 46 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.081 0.020 398.6 +70: Time: 0.037 0.009 397.4 70: (ns/day) (hour/ns) -70: Performance: 76.286 0.315 +70: Performance: 167.202 0.144 70: -70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (26 ms) +70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (15 ms) 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -175747,7 +175813,7 @@ 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: -70: Setting gen_seed to 1700259553 +70: Setting gen_seed to -547402769 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -175758,28 +175824,28 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 10.4%. -70: The balanceable part of the MD step is 43%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 4.5%. +70: Average load imbalance: 1.4%. +70: The balanceable part of the MD step is 52%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 0.7%. 70: 70: -70: NOTE: 47 % of the run time was spent communicating energies, +70: NOTE: 45 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.057 0.014 397.4 +70: Time: 0.031 0.008 397.2 70: (ns/day) (hour/ns) -70: Performance: 109.248 0.220 +70: Performance: 196.419 0.122 70: -70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (19 ms) -70: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (140 ms total) +70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (13 ms) +70: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (71 ms total) 70: 70: [----------] Global test environment tear-down -70: [==========] 29 tests from 8 test suites ran. (4204 ms total) +70: [==========] 29 tests from 8 test suites ran. (5213 ms total) 70: [ PASSED ] 28 tests. 70: [ SKIPPED ] 1 test, listed below: 70: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -70/92 Test #70: MdrunTestsTwoRanks ........................ Passed 4.23 sec +70/92 Test #70: MdrunTestsTwoRanks ........................ Passed 5.23 sec test 71 Start 71: MdrunSingleRankAlgorithmsTests @@ -175822,7 +175888,7 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Alanine dipeptide in vacuo' 71: 200 steps, 0.4 ps. -71: Setting the LD random seed to -1218502820 +71: Setting the LD random seed to 2004482303 71: 71: Generated 2145 of the 2145 non-bonded parameter combinations 71: @@ -175857,11 +175923,11 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.116 0.058 199.6 +71: Time: 0.041 0.021 199.0 71: (ns/day) (hour/ns) -71: Performance: 597.034 0.040 -71: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (100 ms) -71: [----------] 1 test from DispersionCorrectionTest (100 ms total) +71: Performance: 1683.519 0.014 +71: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (55 ms) +71: [----------] 1 test from DispersionCorrectionTest (55 ms total) 71: 71: [----------] 1 test from OriresTest 71: [ RUN ] OriresTest.OriresCanRun @@ -175891,7 +175957,7 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'GUANINE NUCLEOTIDE-BINDING PROTEIN G(T), ALPHA-1' 71: 10 steps, 0.0 ps. -71: Setting the LD random seed to -454034034 +71: Setting the LD random seed to -221513729 71: 71: Generated 2145 of the 2145 non-bonded parameter combinations 71: @@ -175920,11 +175986,11 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.018 0.009 198.4 +71: Time: 0.023 0.011 198.9 71: (ns/day) (hour/ns) -71: Performance: 205.541 0.117 -71: [ OK ] OriresTest.OriresCanRun (415 ms) -71: [----------] 1 test from OriresTest (415 ms total) +71: Performance: 167.698 0.143 +71: [ OK ] OriresTest.OriresCanRun (375 ms) +71: [----------] 1 test from OriresTest (375 ms total) 71: 71: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest 71: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 @@ -175957,7 +176023,7 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Dipoles' 71: 20 steps, 0.1 ps. -71: Setting the LD random seed to -1090532001 +71: Setting the LD random seed to 2143014871 71: 71: Generated 1 of the 1 non-bonded parameter combinations 71: @@ -175978,13 +176044,13 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.088 0.044 199.6 +71: Time: 1.207 0.604 200.0 71: (ns/day) (hour/ns) -71: Performance: 102.885 0.233 +71: Performance: 7.514 3.194 71: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.edr as double precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 trr version: GMX_trn_file (double precision) 71: -71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (549 ms) +71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (1073 ms) 71: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/1 71: Test system 'epsilon-surface-constraint' cannot run with 1 ranks. 71: The supported numbers are > 1. @@ -176029,7 +176095,7 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Dipoles' 71: 20 steps, 0.1 ps. -71: Setting the LD random seed to -573425937 +71: Setting the LD random seed to 2071816831 71: 71: Generated 1 of the 1 non-bonded parameter combinations 71: @@ -176048,18 +176114,18 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.017 0.009 199.0 +71: Time: 1.269 0.635 200.0 71: (ns/day) (hour/ns) -71: Performance: 517.401 0.046 +71: Performance: 7.148 3.358 71: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.edr as double precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 -71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (261 ms) -71: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (810 ms total) +71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (793 ms) +71: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (1867 ms total) 71: 71: [----------] Global test environment tear-down -71: [==========] 5 tests from 3 test suites ran. (1436 ms total) +71: [==========] 5 tests from 3 test suites ran. (2477 ms total) 71: [ PASSED ] 5 tests. -71/92 Test #71: MdrunSingleRankAlgorithmsTests ............ Passed 1.45 sec +71/92 Test #71: MdrunSingleRankAlgorithmsTests ............ Passed 2.49 sec test 72 Start 72: Minimize1RankTests @@ -176131,7 +176197,7 @@ 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (279 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (309 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -176197,7 +176263,7 @@ 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (270 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (276 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -176263,7 +176329,7 @@ 72: turning H bonds into constraints... 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (68 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (59 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -176336,7 +176402,7 @@ 72: turning H bonds into constraints... 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (56 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (59 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -176418,7 +176484,7 @@ 72: Converted 15 Constraints with virtual sites to connections, 7 left 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (10 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (11 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -176507,8 +176573,8 @@ 72: Converted 15 Constraints with virtual sites to connections, 7 left 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (13 ms) -72: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (699 ms total) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (12 ms) +72: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (728 ms total) 72: 72: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -176561,7 +176627,7 @@ 72: Excluding 1 bonded neighbours molecule type 'Argon' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (6 ms) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (5 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -176679,7 +176745,7 @@ 72: Excluding 1 bonded neighbours molecule type 'Argon' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (6 ms) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (5 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -176810,7 +176876,7 @@ 72: Excluding 3 bonded neighbours molecule type 'Glycine' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (56 ms) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (123 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -176892,13 +176958,13 @@ 72: Excluding 3 bonded neighbours molecule type 'Glycine' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (56 ms) -72: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (190 ms total) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (208 ms) +72: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (407 ms total) 72: 72: [----------] Global test environment tear-down -72: [==========] 12 tests from 2 test suites ran. (971 ms total) +72: [==========] 12 tests from 2 test suites ran. (1239 ms total) 72: [ PASSED ] 12 tests. -72/92 Test #72: Minimize1RankTests ........................ Passed 0.99 sec +72/92 Test #72: Minimize1RankTests ........................ Passed 1.26 sec test 73 Start 73: Minimize2RankTests @@ -176970,7 +177036,7 @@ 73: Excluding 2 bonded neighbours molecule type 'SOL' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (284 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (324 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -177036,7 +177102,7 @@ 73: Excluding 2 bonded neighbours molecule type 'SOL' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (275 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (288 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -177102,7 +177168,7 @@ 73: turning H bonds into constraints... 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (67 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (73 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -177175,7 +177241,7 @@ 73: turning H bonds into constraints... 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (70 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (57 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -177257,7 +177323,7 @@ 73: Converted 15 Constraints with virtual sites to connections, 7 left 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (30 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (10 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -177347,7 +177413,7 @@ 73: 73: This run will generate roughly 0 Mb of data 73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (12 ms) -73: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (740 ms total) +73: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (766 ms total) 73: 73: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -177454,7 +177520,7 @@ 73: Excluding 1 bonded neighbours molecule type 'Argon' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (7 ms) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (5 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -177489,7 +177555,7 @@ 73: Excluding 1 bonded neighbours molecule type 'Argon' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (3 ms) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (2 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -177553,7 +177619,7 @@ 73: Excluding 3 bonded neighbours molecule type 'Glycine' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (89 ms) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (61 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -177620,7 +177686,7 @@ 73: Excluding 3 bonded neighbours molecule type 'Glycine' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (79 ms) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (59 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -177665,13 +177731,13 @@ 73: Excluding 3 bonded neighbours molecule type 'Glycine' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (88 ms) -73: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (276 ms total) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (54 ms) +73: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (191 ms total) 73: 73: [----------] Global test environment tear-down -73: [==========] 12 tests from 2 test suites ran. (1085 ms total) +73: [==========] 12 tests from 2 test suites ran. (1048 ms total) 73: [ PASSED ] 12 tests. -73/92 Test #73: Minimize2RankTests ........................ Passed 1.10 sec +73/92 Test #73: Minimize2RankTests ........................ Passed 1.07 sec test 74 Start 74: MdrunNonIntegratorTests @@ -177692,9 +177758,9 @@ 74: 74: Coulomb LJ comb. SIMD Mcycles Mcycles/it. pairs/cycle 74: total useful -74: Ewald all geom. 4xM 26.766 26.7657 0.0396 0.0235 -74: [ OK ] NonbondedBenchTest.BasicEndToEndTest (31 ms) -74: [----------] 1 test from NonbondedBenchTest (31 ms total) +74: Ewald all geom. 4xM 27.258 27.2578 0.0389 0.0231 +74: [ OK ] NonbondedBenchTest.BasicEndToEndTest (32 ms) +74: [----------] 1 test from NonbondedBenchTest (32 ms total) 74: 74: [----------] 5 tests from NormalModesWorks/NormalModesTest 74: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/0 @@ -177769,7 +177835,7 @@ 74: Full matrix storage format, nrow=18, ncols=18 74: Writing eigenfrequencies - negative eigenvalues will be set to zero. 74: Cannot compute entropy when -first = 7 -74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/0 (6 ms) +74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/0 (8 ms) 74: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_1_input.mdp]: @@ -177851,7 +177917,7 @@ 74: Full matrix storage format, nrow=768, ncols=768 74: Writing eigenfrequencies - negative eigenvalues will be set to zero. 74: Cannot compute entropy when -first = 7 -74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/1 (816 ms) +74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/1 (827 ms) 74: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/2 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_2_input.mdp]: @@ -177924,7 +177990,7 @@ 74: Full matrix storage format, nrow=18, ncols=18 74: Writing eigenfrequencies - negative eigenvalues will be set to zero. 74: Cannot compute entropy when -first = 7 -74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/2 (287 ms) +74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/2 (322 ms) 74: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/3 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_3_input.mdp]: @@ -178002,7 +178068,7 @@ 74: Full matrix storage format, nrow=9, ncols=9 74: Writing eigenfrequencies - negative eigenvalues will be set to zero. 74: Cannot compute entropy when -first = 7 -74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/3 (267 ms) +74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/3 (337 ms) 74: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/4 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_4_input.mdp]: @@ -178071,8 +178137,8 @@ 74: Full matrix storage format, nrow=18, ncols=18 74: Writing eigenfrequencies - negative eigenvalues will be set to zero. 74: Cannot compute entropy when -first = 7 -74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/4 (7 ms) -74: [----------] 5 tests from NormalModesWorks/NormalModesTest (1386 ms total) +74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/4 (8 ms) +74: [----------] 5 tests from NormalModesWorks/NormalModesTest (1504 ms total) 74: 74: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 @@ -178126,9 +178192,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.012 0.006 198.3 +74: Time: 0.014 0.007 198.5 74: (ns/day) (hour/ns) -74: Performance: 247.672 0.097 +74: Performance: 210.849 0.114 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -178145,18 +178211,18 @@ 74: trr version: GMX_trn_file (double precision) 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 20 % of the run time was spent in pair search, +74: NOTE: 11 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 193.7 +74: Time: 0.003 0.001 197.1 74: (ns/day) (hour/ns) -74: Performance: 2266.591 0.011 +74: Performance: 1007.291 0.024 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (14 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (18 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_input.mdp]: @@ -178208,9 +178274,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.016 0.008 199.1 +74: Time: 0.021 0.011 199.3 74: (ns/day) (hour/ns) -74: Performance: 186.278 0.129 +74: Performance: 139.778 0.172 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -178226,18 +178292,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 21 % of the run time was spent in pair search, +74: NOTE: 23 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 193.4 +74: Time: 0.001 0.000 193.2 74: (ns/day) (hour/ns) -74: Performance: 2245.933 0.011 +74: Performance: 3506.314 0.007 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (16 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (17 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_input.mdp]: @@ -178283,9 +178349,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.010 0.005 198.9 +74: Time: 0.018 0.009 198.9 74: (ns/day) (hour/ns) -74: Performance: 283.741 0.085 +74: Performance: 160.809 0.149 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Changing nstlist from 8 to 100, rlist from 0.712 to 0.746 @@ -178302,18 +178368,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 22 % of the run time was spent in pair search, +74: NOTE: 24 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 193.5 +74: Time: 0.001 0.000 194.0 74: (ns/day) (hour/ns) -74: Performance: 2216.838 0.011 +74: Performance: 2946.243 0.008 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (14 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (18 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_input.mdp]: @@ -178361,9 +178427,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.010 0.005 198.4 +74: Time: 0.012 0.006 198.8 74: (ns/day) (hour/ns) -74: Performance: 278.911 0.086 +74: Performance: 233.719 0.103 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -178380,18 +178446,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 21 % of the run time was spent in pair search, +74: NOTE: 25 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 193.8 +74: Time: 0.001 0.000 194.0 74: (ns/day) (hour/ns) -74: Performance: 2125.809 0.011 +74: Performance: 3063.448 0.008 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (13 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (14 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_input.mdp]: @@ -178452,9 +178518,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.017 0.009 198.6 +74: Time: 0.022 0.011 198.8 74: (ns/day) (hour/ns) -74: Performance: 170.824 0.140 +74: Performance: 131.639 0.182 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -178470,18 +178536,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 23 % of the run time was spent in pair search, +74: NOTE: 24 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 193.9 +74: Time: 0.001 0.001 194.0 74: (ns/day) (hour/ns) -74: Performance: 2050.114 0.012 +74: Performance: 2077.772 0.012 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (281 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (307 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]: @@ -178542,9 +178608,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.014 0.007 199.0 +74: Time: 0.022 0.011 199.1 74: (ns/day) (hour/ns) -74: Performance: 213.620 0.112 +74: Performance: 130.801 0.183 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -178560,18 +178626,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 21 % of the run time was spent in pair search, +74: NOTE: 24 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 192.9 +74: Time: 0.002 0.001 194.6 74: (ns/day) (hour/ns) -74: Performance: 2112.686 0.011 +74: Performance: 1800.290 0.013 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (295 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (723 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_input.mdp]: @@ -178626,9 +178692,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.012 0.006 198.0 +74: Time: 0.379 0.190 199.9 74: (ns/day) (hour/ns) -74: Performance: 252.742 0.095 +74: Performance: 7.743 3.100 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Changing nstlist from 8 to 100, rlist from 0.736 to 0.834 @@ -178645,18 +178711,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 23 % of the run time was spent in pair search, +74: NOTE: 32 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 193.3 +74: Time: 0.001 0.001 194.1 74: (ns/day) (hour/ns) -74: Performance: 2075.672 0.012 +74: Performance: 2153.301 0.011 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (284 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (586 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_input.mdp]: @@ -178713,9 +178779,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 2.172 1.086 200.0 +74: Time: 0.023 0.012 199.2 74: (ns/day) (hour/ns) -74: Performance: 1.352 17.746 +74: Performance: 126.769 0.189 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -178732,18 +178798,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 23 % of the run time was spent in pair search, +74: NOTE: 29 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 193.9 +74: Time: 0.001 0.001 194.9 74: (ns/day) (hour/ns) -74: Performance: 1923.983 0.012 +74: Performance: 2295.303 0.010 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (1477 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (331 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: @@ -178829,9 +178895,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.015 0.007 198.7 +74: Time: 0.024 0.012 199.0 74: (ns/day) (hour/ns) -74: Performance: 200.358 0.120 +74: Performance: 120.010 0.200 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -178849,18 +178915,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 20 % of the run time was spent in pair search, +74: NOTE: 24 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 194.3 +74: Time: 0.002 0.001 196.2 74: (ns/day) (hour/ns) -74: Performance: 1562.017 0.015 +74: Performance: 1586.555 0.015 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (24 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (29 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]: @@ -178946,9 +179012,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.014 0.007 198.2 +74: Time: 0.021 0.011 198.9 74: (ns/day) (hour/ns) -74: Performance: 209.238 0.115 +74: Performance: 137.522 0.175 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -178970,14 +179036,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 195.2 +74: Time: 0.002 0.001 195.9 74: (ns/day) (hour/ns) -74: Performance: 1398.546 0.017 +74: Performance: 1164.133 0.021 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (24 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (29 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_input.mdp]: @@ -179056,9 +179122,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.011 0.005 196.8 +74: Time: 0.038 0.019 199.4 74: (ns/day) (hour/ns) -74: Performance: 271.967 0.088 +74: Performance: 77.971 0.308 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Changing nstlist from 8 to 80, rlist from 0.75 to 0.871 @@ -179077,18 +179143,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 21 % of the run time was spent in pair search, +74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 193.9 +74: Time: 0.002 0.001 195.9 74: (ns/day) (hour/ns) -74: Performance: 1401.409 0.017 +74: Performance: 1192.527 0.020 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (95 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (107 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_input.mdp]: @@ -179169,9 +179235,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.013 0.006 198.1 +74: Time: 0.022 0.011 199.0 74: (ns/day) (hour/ns) -74: Performance: 231.671 0.104 +74: Performance: 131.775 0.182 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Changing nstlist from 8 to 25, rlist from 0.73 to 0.814 @@ -179190,19 +179256,19 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 20 % of the run time was spent in pair search, +74: NOTE: 22 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 194.4 +74: Time: 0.002 0.001 195.2 74: (ns/day) (hour/ns) -74: Performance: 1329.720 0.018 +74: Performance: 1175.237 0.020 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (51 ms) -74: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (2592 ms total) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (54 ms) +74: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (2239 ms total) 74: 74: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 @@ -179272,9 +179338,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.013 0.007 198.2 +74: Time: 0.020 0.010 198.7 74: (ns/day) (hour/ns) -74: Performance: 216.169 0.111 +74: Performance: 147.644 0.163 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -179290,18 +179356,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 18 % of the run time was spent in pair search, +74: NOTE: 22 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 185.5 +74: Time: 0.002 0.001 189.5 74: (ns/day) (hour/ns) -74: Performance: 1503.684 0.016 +74: Performance: 1309.928 0.018 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (21 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (31 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_input.mdp]: @@ -179369,9 +179435,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.036 0.018 199.2 +74: Time: 0.028 0.014 199.1 74: (ns/day) (hour/ns) -74: Performance: 80.385 0.299 +74: Performance: 105.273 0.228 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -179387,18 +179453,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 17 % of the run time was spent in pair search, +74: NOTE: 23 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 186.2 +74: Time: 0.003 0.001 188.9 74: (ns/day) (hour/ns) -74: Performance: 1433.696 0.017 +74: Performance: 1084.803 0.022 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (35 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (30 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_input.mdp]: @@ -179466,9 +179532,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.013 0.006 198.2 +74: Time: 0.021 0.011 198.8 74: (ns/day) (hour/ns) -74: Performance: 226.843 0.106 +74: Performance: 138.984 0.173 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -179484,18 +179550,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 17 % of the run time was spent in pair search, +74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 185.7 +74: Time: 0.002 0.001 187.3 74: (ns/day) (hour/ns) -74: Performance: 1513.288 0.016 +74: Performance: 1279.724 0.019 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (21 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (26 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_input.mdp]: @@ -179563,9 +179629,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.012 0.006 197.5 +74: Time: 0.021 0.011 198.9 74: (ns/day) (hour/ns) -74: Performance: 244.206 0.098 +74: Performance: 139.592 0.172 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -179581,18 +179647,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 17 % of the run time was spent in pair search, +74: NOTE: 21 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 185.9 +74: Time: 0.002 0.001 189.5 74: (ns/day) (hour/ns) -74: Performance: 1515.894 0.016 +74: Performance: 1315.523 0.018 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (20 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (27 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_input.mdp]: @@ -179660,9 +179726,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.013 0.006 198.4 +74: Time: 0.044 0.022 199.2 74: (ns/day) (hour/ns) -74: Performance: 227.765 0.105 +74: Performance: 66.149 0.363 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -179678,18 +179744,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 17 % of the run time was spent in pair search, +74: NOTE: 21 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 186.1 +74: Time: 0.002 0.001 187.8 74: (ns/day) (hour/ns) -74: Performance: 1476.299 0.016 +74: Performance: 1277.072 0.019 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (21 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (38 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_input.mdp]: @@ -179757,9 +179823,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.012 0.006 198.2 +74: Time: 0.020 0.010 198.6 74: (ns/day) (hour/ns) -74: Performance: 241.981 0.099 +74: Performance: 143.210 0.168 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -179775,18 +179841,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 17 % of the run time was spent in pair search, +74: NOTE: 22 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 187.1 +74: Time: 0.002 0.001 187.6 74: (ns/day) (hour/ns) -74: Performance: 1542.462 0.016 +74: Performance: 1257.521 0.019 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (20 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (26 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_input.mdp]: @@ -179854,9 +179920,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.012 0.006 198.1 +74: Time: 0.040 0.020 199.3 74: (ns/day) (hour/ns) -74: Performance: 242.286 0.099 +74: Performance: 73.254 0.328 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -179872,18 +179938,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 18 % of the run time was spent in pair search, +74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 184.7 +74: Time: 0.002 0.001 187.6 74: (ns/day) (hour/ns) -74: Performance: 1470.309 0.016 +74: Performance: 1260.351 0.019 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (21 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (45 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_input.mdp]: @@ -179951,9 +180017,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.014 0.007 198.2 +74: Time: 0.079 0.040 199.5 74: (ns/day) (hour/ns) -74: Performance: 204.528 0.117 +74: Performance: 36.898 0.650 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -179969,18 +180035,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 17 % of the run time was spent in pair search, +74: NOTE: 21 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 185.1 +74: Time: 0.002 0.001 189.0 74: (ns/day) (hour/ns) -74: Performance: 1491.308 0.016 +74: Performance: 1190.913 0.020 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (23 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (55 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_input.mdp]: @@ -180048,9 +180114,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.014 0.007 197.9 +74: Time: 0.021 0.011 189.7 74: (ns/day) (hour/ns) -74: Performance: 212.978 0.113 +74: Performance: 135.699 0.177 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -180066,18 +180132,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 17 % of the run time was spent in pair search, +74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 185.9 +74: Time: 0.002 0.001 189.5 74: (ns/day) (hour/ns) -74: Performance: 1433.029 0.017 +74: Performance: 1239.806 0.019 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (22 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (28 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_input.mdp]: @@ -180145,9 +180211,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.012 0.006 198.3 +74: Time: 0.027 0.013 198.9 74: (ns/day) (hour/ns) -74: Performance: 243.916 0.098 +74: Performance: 109.498 0.219 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -180163,18 +180229,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 17 % of the run time was spent in pair search, +74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 186.7 +74: Time: 0.002 0.001 189.2 74: (ns/day) (hour/ns) -74: Performance: 1545.946 0.016 +74: Performance: 1173.670 0.020 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (20 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (30 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_input.mdp]: @@ -180242,9 +180308,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.012 0.006 198.1 +74: Time: 0.024 0.012 198.7 74: (ns/day) (hour/ns) -74: Performance: 248.511 0.097 +74: Performance: 123.568 0.194 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -180260,18 +180326,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 17 % of the run time was spent in pair search, +74: NOTE: 22 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 186.1 +74: Time: 0.002 0.001 189.1 74: (ns/day) (hour/ns) -74: Performance: 1517.388 0.016 +74: Performance: 1295.059 0.019 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (20 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (28 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]: @@ -180339,9 +180405,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.014 0.007 199.2 +74: Time: 0.029 0.015 199.5 74: (ns/day) (hour/ns) -74: Performance: 207.337 0.116 +74: Performance: 101.206 0.237 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -180357,18 +180423,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 17 % of the run time was spent in pair search, +74: NOTE: 22 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 183.0 +74: Time: 0.002 0.001 189.1 74: (ns/day) (hour/ns) -74: Performance: 1511.802 0.016 +74: Performance: 1275.485 0.019 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (21 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (31 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_input.mdp]: @@ -180436,9 +180502,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.015 0.008 199.3 +74: Time: 0.032 0.016 199.5 74: (ns/day) (hour/ns) -74: Performance: 194.285 0.124 +74: Performance: 92.766 0.259 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -180454,18 +180520,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 17 % of the run time was spent in pair search, +74: NOTE: 21 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 186.5 +74: Time: 0.002 0.001 187.2 74: (ns/day) (hour/ns) -74: Performance: 1539.379 0.016 +74: Performance: 1314.120 0.018 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (22 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (31 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_input.mdp]: @@ -180533,9 +180599,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.013 0.007 199.2 +74: Time: 0.024 0.012 199.1 74: (ns/day) (hour/ns) -74: Performance: 225.448 0.106 +74: Performance: 121.267 0.198 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -180551,18 +180617,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 17 % of the run time was spent in pair search, +74: NOTE: 14 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 188.3 +74: Time: 0.003 0.002 129.4 74: (ns/day) (hour/ns) -74: Performance: 1493.115 0.016 +74: Performance: 723.754 0.033 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (22 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (30 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_input.mdp]: @@ -180630,9 +180696,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.015 0.008 198.9 +74: Time: 0.033 0.016 199.5 74: (ns/day) (hour/ns) -74: Performance: 192.362 0.125 +74: Performance: 89.726 0.267 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -180648,18 +180714,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 18 % of the run time was spent in pair search, +74: NOTE: 22 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 187.7 +74: Time: 0.002 0.001 189.1 74: (ns/day) (hour/ns) -74: Performance: 1515.894 0.016 +74: Performance: 1311.602 0.018 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (23 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (35 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_input.mdp]: @@ -180727,9 +180793,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.015 0.008 199.1 +74: Time: 0.027 0.014 199.3 74: (ns/day) (hour/ns) -74: Performance: 190.471 0.126 +74: Performance: 108.649 0.221 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -180745,18 +180811,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 17 % of the run time was spent in pair search, +74: NOTE: 21 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 184.7 +74: Time: 0.002 0.001 189.2 74: (ns/day) (hour/ns) -74: Performance: 1509.210 0.016 +74: Performance: 1266.830 0.019 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (22 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (29 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_input.mdp]: @@ -180824,9 +180890,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.020 0.010 199.1 +74: Time: 0.023 0.012 199.4 74: (ns/day) (hour/ns) -74: Performance: 149.228 0.161 +74: Performance: 125.757 0.191 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -180842,18 +180908,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 17 % of the run time was spent in pair search, +74: NOTE: 21 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 184.9 +74: Time: 0.002 0.001 187.6 74: (ns/day) (hour/ns) -74: Performance: 1472.769 0.016 +74: Performance: 1356.959 0.018 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (25 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (26 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_input.mdp]: @@ -180921,9 +180987,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.014 0.007 198.9 +74: Time: 0.033 0.016 199.4 74: (ns/day) (hour/ns) -74: Performance: 204.998 0.117 +74: Performance: 89.559 0.268 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -180939,18 +181005,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 17 % of the run time was spent in pair search, +74: NOTE: 21 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 184.5 +74: Time: 0.002 0.001 187.1 74: (ns/day) (hour/ns) -74: Performance: 1510.320 0.016 +74: Performance: 1314.120 0.018 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (22 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (31 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_input.mdp]: @@ -181018,9 +181084,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.821 0.411 200.0 +74: Time: 0.024 0.012 199.4 74: (ns/day) (hour/ns) -74: Performance: 3.577 6.709 +74: Performance: 122.628 0.196 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -181036,18 +181102,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 18 % of the run time was spent in pair search, +74: NOTE: 22 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 182.2 +74: Time: 0.002 0.001 189.6 74: (ns/day) (hour/ns) -74: Performance: 1204.888 0.020 +74: Performance: 1320.316 0.018 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (427 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (27 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_input.mdp]: @@ -181115,9 +181181,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.016 0.008 199.2 +74: Time: 0.030 0.015 199.6 74: (ns/day) (hour/ns) -74: Performance: 182.255 0.132 +74: Performance: 99.198 0.242 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -181133,18 +181199,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 18 % of the run time was spent in pair search, +74: NOTE: 21 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 186.1 +74: Time: 0.002 0.001 187.5 74: (ns/day) (hour/ns) -74: Performance: 1150.438 0.021 +74: Performance: 1317.774 0.018 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (25 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (34 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_input.mdp]: @@ -181212,9 +181278,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.014 0.007 199.1 +74: Time: 0.026 0.013 199.5 74: (ns/day) (hour/ns) -74: Performance: 211.160 0.114 +74: Performance: 112.891 0.213 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -181230,18 +181296,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 17 % of the run time was spent in pair search, +74: NOTE: 21 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 186.7 +74: Time: 0.002 0.001 189.3 74: (ns/day) (hour/ns) -74: Performance: 1147.224 0.021 +74: Performance: 1367.501 0.018 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (23 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (28 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_input.mdp]: @@ -181309,9 +181375,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.017 0.008 199.2 +74: Time: 0.027 0.014 199.4 74: (ns/day) (hour/ns) -74: Performance: 172.910 0.139 +74: Performance: 108.626 0.221 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -181327,18 +181393,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 17 % of the run time was spent in pair search, +74: NOTE: 22 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 174.3 +74: Time: 0.002 0.001 189.7 74: (ns/day) (hour/ns) -74: Performance: 1077.215 0.022 +74: Performance: 1267.351 0.019 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (26 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (29 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_input.mdp]: @@ -181401,9 +181467,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.013 0.006 198.5 +74: Time: 0.029 0.015 199.1 74: (ns/day) (hour/ns) -74: Performance: 229.881 0.104 +74: Performance: 99.201 0.242 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 @@ -181420,18 +181486,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 18 % of the run time was spent in pair search, +74: NOTE: 21 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 183.3 +74: Time: 0.002 0.001 188.6 74: (ns/day) (hour/ns) -74: Performance: 1119.091 0.021 +74: Performance: 1129.762 0.021 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (34 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (42 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_input.mdp]: @@ -181494,9 +181560,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.012 0.006 197.8 +74: Time: 0.026 0.013 198.9 74: (ns/day) (hour/ns) -74: Performance: 234.511 0.102 +74: Performance: 112.941 0.213 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 @@ -181513,18 +181579,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 18 % of the run time was spent in pair search, +74: NOTE: 22 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 183.3 +74: Time: 0.002 0.001 188.6 74: (ns/day) (hour/ns) -74: Performance: 1211.761 0.020 +74: Performance: 1166.117 0.021 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (33 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (41 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_input.mdp]: @@ -181587,9 +181653,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.012 0.006 198.3 +74: Time: 0.045 0.023 199.4 74: (ns/day) (hour/ns) -74: Performance: 252.411 0.095 +74: Performance: 64.773 0.371 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 @@ -181606,18 +181672,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 15 % of the run time was spent in pair search, +74: NOTE: 23 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 166.6 +74: Time: 0.002 0.001 190.1 74: (ns/day) (hour/ns) -74: Performance: 1003.027 0.024 +74: Performance: 1170.770 0.020 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (32 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (49 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_input.mdp]: @@ -181680,9 +181746,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.015 0.007 198.6 +74: Time: 0.028 0.014 199.0 74: (ns/day) (hour/ns) -74: Performance: 199.411 0.120 +74: Performance: 103.651 0.232 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 @@ -181699,18 +181765,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 19 % of the run time was spent in pair search, +74: NOTE: 23 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 185.5 +74: Time: 0.002 0.001 190.2 74: (ns/day) (hour/ns) -74: Performance: 1170.103 0.021 +74: Performance: 1171.661 0.020 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (35 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (42 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_input.mdp]: @@ -181773,9 +181839,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.405 0.203 199.9 +74: Time: 0.022 0.012 191.5 74: (ns/day) (hour/ns) -74: Performance: 7.243 3.313 +74: Performance: 125.458 0.191 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 @@ -181792,18 +181858,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 19 % of the run time was spent in pair search, +74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 182.4 +74: Time: 0.002 0.001 188.1 74: (ns/day) (hour/ns) -74: Performance: 1138.742 0.021 +74: Performance: 1152.806 0.021 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (231 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (42 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_input.mdp]: @@ -181866,9 +181932,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.883 0.441 200.0 +74: Time: 0.049 0.024 199.4 74: (ns/day) (hour/ns) -74: Performance: 3.327 7.213 +74: Performance: 60.009 0.400 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 @@ -181885,15 +181951,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: +74: NOTE: 14 % of the run time was spent in pair search, +74: you might want to increase nstlist (this has no effect on accuracy) +74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.100 2.5 +74: Time: 0.002 0.002 119.5 74: (ns/day) (hour/ns) -74: Performance: 14.754 1.627 +74: Performance: 777.166 0.031 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (660 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (59 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_input.mdp]: @@ -181956,9 +182025,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.419 0.210 199.9 +74: Time: 0.025 0.013 199.0 74: (ns/day) (hour/ns) -74: Performance: 7.005 3.426 +74: Performance: 116.482 0.206 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 @@ -181975,15 +182044,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: +74: NOTE: 23 % of the run time was spent in pair search, +74: you might want to increase nstlist (this has no effect on accuracy) +74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.020 13.4 +74: Time: 0.002 0.001 185.7 74: (ns/day) (hour/ns) -74: Performance: 74.337 0.323 +74: Performance: 1142.120 0.021 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (286 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (38 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_input.mdp]: @@ -182046,9 +182118,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 2.778 1.389 200.0 +74: Time: 0.022 0.011 199.0 74: (ns/day) (hour/ns) -74: Performance: 1.057 22.701 +74: Performance: 132.486 0.181 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 @@ -182065,15 +182137,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: +74: NOTE: 21 % of the run time was spent in pair search, +74: you might want to increase nstlist (this has no effect on accuracy) +74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.032 9.1 +74: Time: 0.002 0.001 188.1 74: (ns/day) (hour/ns) -74: Performance: 46.567 0.515 +74: Performance: 1263.452 0.019 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (1578 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (36 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_input.mdp]: @@ -182136,9 +182211,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 2.254 1.127 200.0 +74: Time: 0.021 0.011 198.9 74: (ns/day) (hour/ns) -74: Performance: 1.303 18.414 +74: Performance: 139.832 0.172 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 @@ -182155,15 +182230,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: +74: NOTE: 22 % of the run time was spent in pair search, +74: you might want to increase nstlist (this has no effect on accuracy) +74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.156 1.8 +74: Time: 0.002 0.001 189.4 74: (ns/day) (hour/ns) -74: Performance: 9.442 2.542 +74: Performance: 1249.613 0.019 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (1591 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (38 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_input.mdp]: @@ -182226,9 +182304,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 1.577 0.789 200.0 +74: Time: 0.024 0.012 198.8 74: (ns/day) (hour/ns) -74: Performance: 1.862 12.887 +74: Performance: 121.052 0.198 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 @@ -182245,15 +182323,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: +74: NOTE: 21 % of the run time was spent in pair search, +74: you might want to increase nstlist (this has no effect on accuracy) +74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.174 1.8 +74: Time: 0.002 0.001 189.5 74: (ns/day) (hour/ns) -74: Performance: 8.447 2.841 +74: Performance: 1138.952 0.021 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (1259 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (43 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_input.mdp]: @@ -182316,9 +182397,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.017 0.009 198.3 +74: Time: 0.029 0.015 199.1 74: (ns/day) (hour/ns) -74: Performance: 170.088 0.141 +74: Performance: 100.331 0.239 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 @@ -182335,19 +182416,19 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 17 % of the run time was spent in pair search, +74: NOTE: 21 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.002 168.3 +74: Time: 0.002 0.001 188.8 74: (ns/day) (hour/ns) -74: Performance: 915.937 0.026 +74: Performance: 1132.254 0.021 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (76 ms) -74: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (6734 ms total) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (40 ms) +74: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (1184 ms total) 74: 74: [----------] 2 tests from Angles1/SimpleMdrunTest 74: [ RUN ] Angles1/SimpleMdrunTest.WithinTolerances/0 @@ -182407,12 +182488,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.013 0.007 197.8 +74: Time: 0.023 0.011 199.1 74: (ns/day) (hour/ns) -74: Performance: 658.511 0.036 +74: Performance: 384.765 0.062 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_0.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 5 time 0.020 Reading energy frame 6 time 0.024 Reading energy frame 7 time 0.028 Reading energy frame 8 time 0.032 Reading energy frame 9 time 0.036 Reading energy frame 10 time 0.040 Reading energy frame 11 time 0.044 Reading energy frame 12 time 0.048 Reading energy frame 13 time 0.050 Last energy frame read 13 time 0.050 -74: [ OK ] Angles1/SimpleMdrunTest.WithinTolerances/0 (15 ms) +74: [ OK ] Angles1/SimpleMdrunTest.WithinTolerances/0 (17 ms) 74: [ RUN ] Angles1/SimpleMdrunTest.WithinTolerances/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_1_input.mdp]: @@ -182470,18 +182551,18 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.013 0.007 198.4 +74: Time: 0.018 0.009 199.2 74: (ns/day) (hour/ns) -74: Performance: 651.662 0.037 +74: Performance: 474.585 0.051 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 5 time 0.020 Reading energy frame 6 time 0.024 Reading energy frame 7 time 0.028 Reading energy frame 8 time 0.032 Reading energy frame 9 time 0.036 Reading energy frame 10 time 0.040 Reading energy frame 11 time 0.044 Reading energy frame 12 time 0.048 Reading energy frame 13 time 0.050 Last energy frame read 13 time 0.050 -74: [ OK ] Angles1/SimpleMdrunTest.WithinTolerances/1 (14 ms) -74: [----------] 2 tests from Angles1/SimpleMdrunTest (30 ms total) +74: [ OK ] Angles1/SimpleMdrunTest.WithinTolerances/1 (15 ms) +74: [----------] 2 tests from Angles1/SimpleMdrunTest (34 ms total) 74: 74: [----------] Global test environment tear-down -74: [==========] 53 tests from 5 test suites ran. (10914 ms total) +74: [==========] 53 tests from 5 test suites ran. (5194 ms total) 74: [ PASSED ] 53 tests. -74/92 Test #74: MdrunNonIntegratorTests ................... Passed 10.93 sec +74/92 Test #74: MdrunNonIntegratorTests ................... Passed 5.21 sec test 75 Start 75: MdrunTpiTests @@ -182519,7 +182600,7 @@ 75: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 75: 75: This run will generate roughly 0 Mb of data -75: [ OK ] Simple/TpiTest.ReproducesOutput/0 (301 ms) +75: [ OK ] Simple/TpiTest.ReproducesOutput/0 (327 ms) 75: [ RUN ] Simple/TpiTest.ReproducesOutput/1 75: Generating 1-4 interactions: fudge = 0.5 75: Number of degrees of freedom in T-Coupling group System is 1308.00 @@ -182548,7 +182629,7 @@ 75: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 75: 75: This run will generate roughly 0 Mb of data -75: [ OK ] Simple/TpiTest.ReproducesOutput/1 (274 ms) +75: [ OK ] Simple/TpiTest.ReproducesOutput/1 (283 ms) 75: [ RUN ] Simple/TpiTest.ReproducesOutput/2 75: Generating 1-4 interactions: fudge = 0.5 75: Number of degrees of freedom in T-Coupling group System is 1308.00 @@ -182577,13 +182658,13 @@ 75: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 75: 75: This run will generate roughly 0 Mb of data -75: [ OK ] Simple/TpiTest.ReproducesOutput/2 (374 ms) -75: [----------] 3 tests from Simple/TpiTest (951 ms total) +75: [ OK ] Simple/TpiTest.ReproducesOutput/2 (281 ms) +75: [----------] 3 tests from Simple/TpiTest (892 ms total) 75: 75: [----------] Global test environment tear-down -75: [==========] 3 tests from 1 test suite ran. (993 ms total) +75: [==========] 3 tests from 1 test suite ran. (941 ms total) 75: [ PASSED ] 3 tests. -75/92 Test #75: MdrunTpiTests ............................. Passed 1.01 sec +75/92 Test #75: MdrunTpiTests ............................. Passed 0.96 sec test 76 Start 76: MdrunMpiTests @@ -182632,15 +182713,15 @@ 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: 76: NOTE: 26 % of the run time was spent in domain decomposition, -76: 15 % of the run time was spent in pair search, +76: 16 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.000 377.6 +76: Time: 0.002 0.000 378.5 76: (ns/day) (hour/ns) -76: Performance: 199.498 0.120 +76: Performance: 196.629 0.122 76: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as double precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1745322134 +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -28115111 76: 76: Generated 10 of the 10 non-bonded parameter combinations 76: @@ -182651,7 +182732,7 @@ 76: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/4water.gro', all velocities are zero 76: 76: This run will generate roughly 0 Mb of data -76: [ OK ] MimicTest.OneQuantumMol (135 ms) +76: [ OK ] MimicTest.OneQuantumMol (7 ms) 76: [ RUN ] MimicTest.AllQuantumMol 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: @@ -182691,15 +182772,15 @@ 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: 76: NOTE: 24 % of the run time was spent in domain decomposition, -76: 13 % of the run time was spent in pair search, +76: 19 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.000 377.4 +76: Time: 0.002 0.000 383.7 76: (ns/day) (hour/ns) -76: Performance: 231.854 0.104 +76: Performance: 209.594 0.115 76: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as double precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2104283135 +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -101729875 76: 76: Generated 10 of the 10 non-bonded parameter combinations 76: @@ -182749,16 +182830,16 @@ 76: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: -76: NOTE: 32 % of the run time was spent in domain decomposition, -76: 10 % of the run time was spent in pair search, +76: NOTE: 26 % of the run time was spent in domain decomposition, +76: 17 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.000 379.7 +76: Time: 0.001 0.000 382.5 76: (ns/day) (hour/ns) -76: Performance: 190.831 0.126 +76: Performance: 258.111 0.093 76: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as double precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -243548162 +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -899091 76: 76: Generated 10 of the 10 non-bonded parameter combinations 76: @@ -182769,7 +182850,7 @@ 76: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/4water.gro', all velocities are zero 76: 76: This run will generate roughly 0 Mb of data -76: [ OK ] MimicTest.TwoQuantumMol (6 ms) +76: [ OK ] MimicTest.TwoQuantumMol (5 ms) 76: [ RUN ] MimicTest.BondCuts 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: @@ -182808,16 +182889,16 @@ 76: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: -76: NOTE: 19 % of the run time was spent in domain decomposition, -76: 12 % of the run time was spent in pair search, +76: NOTE: 20 % of the run time was spent in domain decomposition, +76: 16 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 383.0 +76: Time: 0.002 0.001 386.7 76: (ns/day) (hour/ns) -76: Performance: 147.432 0.163 +76: Performance: 166.692 0.144 76: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as double precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2113785261 +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -586678529 76: 76: Generated 2211 of the 2211 non-bonded parameter combinations 76: @@ -182836,8 +182917,8 @@ 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data -76: [ OK ] MimicTest.BondCuts (19 ms) -76: [----------] 4 tests from MimicTest (168 ms total) +76: [ OK ] MimicTest.BondCuts (14 ms) +76: [----------] 4 tests from MimicTest (33 ms total) 76: 76: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest 76: Generating 1-4 interactions: fudge = 0.5 @@ -182880,7 +182961,7 @@ 76: 76: 76: There was 1 NOTE -76: Setting the LD random seed to -205530393 +76: Setting the LD random seed to 2076014447 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: @@ -182891,7 +182972,7 @@ 76: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/spc2_and_vacuum.gro', all velocities are zero 76: 76: This run will generate roughly 0 Mb of data -76: Setting the LD random seed to -1705608657 +76: Setting the LD random seed to -33948465 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: @@ -182910,7 +182991,7 @@ 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data -76: Setting the LD random seed to -51384835 +76: Setting the LD random seed to -1073844741 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: @@ -182927,7 +183008,7 @@ 76: Estimate for the relative computational load of the PME mesh part: 1.00 76: 76: This run will generate roughly 0 Mb of data -76: Setting the LD random seed to 1876417630 +76: Setting the LD random seed to 1054470107 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: @@ -182971,20 +183052,26 @@ 76: 76: 76: Dynamic load balancing report: -76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 3.4%. -76: The balanceable part of the MD step is 43%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 1.4%. +76: DLB was turned on during the run due to measured imbalance. +76: Average load imbalance: 11.7%. +76: The balanceable part of the MD step is 48%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 5.6%. +76: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 76: +76: NOTE: 5.6 % of the available CPU time was lost due to load imbalance +76: in the domain decomposition. +76: You can consider manually changing the decomposition (option -dd); +76: e.g. by using fewer domains along the box dimension in which there is +76: considerable inhomogeneity in the simulated system. 76: -76: NOTE: 40 % of the run time was spent communicating energies, +76: NOTE: 41 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.019 0.005 394.6 +76: Time: 0.026 0.006 397.5 76: (ns/day) (hour/ns) -76: Performance: 383.267 0.063 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (7 ms) +76: Performance: 279.471 0.086 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (8 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: @@ -183016,14 +183103,14 @@ 76: 76: Writing final coordinates. 76: -76: NOTE: 37 % of the run time was spent communicating energies, +76: NOTE: 44 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.011 0.003 388.7 +76: Time: 0.032 0.008 397.3 76: (ns/day) (hour/ns) -76: Performance: 623.169 0.039 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (5 ms) +76: Performance: 228.481 0.105 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (11 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: @@ -183057,19 +183144,19 @@ 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 9.4%. -76: The balanceable part of the MD step is 7%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.7%. +76: Average load imbalance: 2.3%. +76: The balanceable part of the MD step is 8%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 0.2%. 76: 76: -76: NOTE: 49 % of the run time was spent communicating energies, +76: NOTE: 25 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 1.161 0.290 399.9 +76: Time: 0.059 0.015 398.7 76: (ns/day) (hour/ns) -76: Performance: 6.247 3.842 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (414 ms) +76: Performance: 122.009 0.197 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (138 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) @@ -183088,10 +183175,10 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.260 0.065 399.4 +76: Time: 0.055 0.014 397.2 76: (ns/day) (hour/ns) -76: Performance: 27.843 0.862 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (131 ms) +76: Performance: 130.792 0.183 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (82 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: @@ -183116,14 +183203,14 @@ 76: 76: Writing final coordinates. 76: -76: NOTE: 14 % of the run time was spent communicating energies, +76: NOTE: 19 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.039 0.010 396.8 +76: Time: 0.047 0.012 397.7 76: (ns/day) (hour/ns) -76: Performance: 184.955 0.130 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (25 ms) +76: Performance: 152.891 0.157 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (27 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) @@ -183143,20 +183230,20 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.042 0.011 396.9 +76: Time: 0.049 0.012 397.8 76: (ns/day) (hour/ns) -76: Performance: 169.811 0.141 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (23 ms) +76: Performance: 146.876 0.163 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (26 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: 76: Cannot use two separate PME ranks when there are less than four ranks total 76: 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) -76: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (610 ms total) +76: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (296 ms total) 76: 76: [----------] Global test environment tear-down -76: [==========] 16 tests from 2 test suites ran. (1034 ms total) +76: [==========] 16 tests from 2 test suites ran. (457 ms total) 76: [ PASSED ] 10 tests. 76: [ SKIPPED ] 6 tests, listed below: 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 @@ -183165,7 +183252,7 @@ 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 -76/92 Test #76: MdrunMpiTests ............................. Passed 1.05 sec +76/92 Test #76: MdrunMpiTests ............................. Passed 0.47 sec test 77 Start 77: MdrunMultiSimTests @@ -183182,12 +183269,12 @@ 77: [----------] 2 tests from InNvt/MultiSimTerminationTest (0 ms total) 77: 77: [----------] Global test environment tear-down -77: [==========] 2 tests from 1 test suite ran. (53 ms total) +77: [==========] 2 tests from 1 test suite ran. (36 ms total) 77: [ PASSED ] 2 tests. 77: 77: YOU HAVE 4 DISABLED TESTS 77: -77/92 Test #77: MdrunMultiSimTests ........................ Passed 0.07 sec +77/92 Test #77: MdrunMultiSimTests ........................ Passed 0.05 sec test 78 Start 78: MdrunMultiSimReplexTests @@ -183202,12 +183289,12 @@ 78: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (0 ms total) 78: 78: [----------] Global test environment tear-down -78: [==========] 1 test from 1 test suite ran. (30 ms total) +78: [==========] 1 test from 1 test suite ran. (35 ms total) 78: [ PASSED ] 1 test. 78: 78: YOU HAVE 4 DISABLED TESTS 78: -78/92 Test #78: MdrunMultiSimReplexTests .................. Passed 0.04 sec +78/92 Test #78: MdrunMultiSimReplexTests .................. Passed 0.05 sec test 79 Start 79: MdrunMultiSimReplexEquivalenceTests @@ -183267,7 +183354,7 @@ 80: 80: 80: There were 3 NOTEs -80: Setting the LD random seed to -95028229 +80: Setting the LD random seed to -397419681 80: 80: Generated 8 of the 10 non-bonded parameter combinations 80: @@ -183292,7 +183379,7 @@ 80: Estimate for the relative computational load of the PME mesh part: 1.00 80: 80: This run will generate roughly 0 Mb of data -80: Setting the LD random seed to -805306950 +80: Setting the LD random seed to 527823979 80: 80: Generated 8 of the 10 non-bonded parameter combinations 80: @@ -183337,11 +183424,11 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.026 0.013 199.2 +80: Time: 0.048 0.024 199.5 80: (ns/day) (hour/ns) -80: Performance: 138.502 0.173 +80: Performance: 76.050 0.316 80: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_cpu.edr as double precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (143 ms) +80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (158 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto 80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) @@ -183360,11 +183447,11 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.025 0.012 199.2 +80: Time: 0.043 0.022 199.4 80: (ns/day) (hour/ns) -80: Performance: 145.654 0.165 +80: Performance: 83.586 0.287 80: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_auto.edr as double precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (19 ms) +80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (28 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: @@ -183408,11 +183495,11 @@ 80: 0 steps, 0.0 ps. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.004 0.002 193.3 +80: Time: 0.006 0.003 196.0 80: (ns/day) (hour/ns) -80: Performance: 42.045 0.571 +80: Performance: 28.745 0.835 80: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_0__pme_cpu.edr as double precision energy file -80: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (428 ms) +80: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (436 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: @@ -183517,11 +183604,11 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.021 0.011 198.5 +80: Time: 0.031 0.016 199.1 80: (ns/day) (hour/ns) -80: Performance: 168.721 0.142 +80: Performance: 115.002 0.209 80: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__tunepme__npme_0__pme_cpu.edr as double precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (17 ms) +80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (22 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: @@ -183540,10 +183627,10 @@ 80: Non-GPU build of GROMACS. 80: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) -80: [----------] 19 tests from ReproducesEnergies/PmeTest (610 ms total) +80: [----------] 19 tests from ReproducesEnergies/PmeTest (648 ms total) 80: 80: [----------] Global test environment tear-down -80: [==========] 19 tests from 1 test suite ran. (665 ms total) +80: [==========] 19 tests from 1 test suite ran. (711 ms total) 80: [ PASSED ] 4 tests. 80: [ SKIPPED ] 15 tests, listed below: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu @@ -183561,7 +183648,7 @@ 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu -80/92 Test #80: MdrunMpi1RankPmeTests ..................... Passed 0.68 sec +80/92 Test #80: MdrunMpi1RankPmeTests ..................... Passed 0.72 sec test 81 Start 81: MdrunMpi2RankPmeTests @@ -183608,7 +183695,7 @@ 81: 81: 81: There were 3 NOTEs -81: Setting the LD random seed to -1348625595 +81: Setting the LD random seed to -1577102474 81: 81: Generated 8 of the 10 non-bonded parameter combinations 81: @@ -183633,7 +183720,7 @@ 81: Estimate for the relative computational load of the PME mesh part: 1.00 81: 81: This run will generate roughly 0 Mb of data -81: Setting the LD random seed to -951732258 +81: Setting the LD random seed to -558891273 81: 81: Generated 8 of the 10 non-bonded parameter combinations 81: @@ -183680,20 +183767,20 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 5.9%. +81: Average load imbalance: 9.0%. 81: The balanceable part of the MD step is 11%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.6%. +81: Part of the total run time spent waiting due to load imbalance: 1.0%. 81: 81: -81: NOTE: 23 % of the run time was spent communicating energies, +81: NOTE: 38 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.046 0.012 397.0 +81: Time: 0.102 0.026 398.6 81: (ns/day) (hour/ns) -81: Performance: 155.035 0.155 +81: Performance: 71.122 0.337 81: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_cpu.edr as double precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (136 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (156 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) @@ -183714,20 +183801,20 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 7.8%. +81: Average load imbalance: 14.4%. 81: The balanceable part of the MD step is 10%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.8%. +81: Part of the total run time spent waiting due to load imbalance: 1.4%. 81: 81: -81: NOTE: 16 % of the run time was spent communicating energies, +81: NOTE: 35 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.036 0.009 396.2 +81: Time: 0.107 0.027 398.2 81: (ns/day) (hour/ns) -81: Performance: 200.549 0.120 +81: Performance: 67.602 0.355 81: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_auto.edr as double precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (17 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (35 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -183774,11 +183861,11 @@ 81: 0 steps, 0.0 ps. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.006 0.001 379.1 +81: Time: 0.007 0.002 337.2 81: (ns/day) (hour/ns) -81: Performance: 58.356 0.411 +81: Performance: 44.613 0.538 81: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_0__pme_cpu.edr as double precision energy file -81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (405 ms) +81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (407 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -183817,11 +183904,11 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.049 0.012 397.2 +81: Time: 0.229 0.057 399.3 81: (ns/day) (hour/ns) -81: Performance: 145.847 0.165 +81: Performance: 31.642 0.758 81: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_1__pme_cpu.edr as double precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu (85 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu (174 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) @@ -183840,11 +183927,11 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.053 0.013 397.3 +81: Time: 0.257 0.064 399.3 81: (ns/day) (hour/ns) -81: Performance: 137.297 0.175 +81: Performance: 28.178 0.852 81: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_1__pme_auto.edr as double precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto (19 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto (70 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -183888,11 +183975,11 @@ 81: 0 steps, 0.0 ps. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.009 0.002 383.6 +81: Time: 0.010 0.003 386.4 81: (ns/day) (hour/ns) -81: Performance: 38.084 0.630 +81: Performance: 31.898 0.752 81: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_1__pme_cpu.edr as double precision energy file -81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu (326 ms) +81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu (344 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -183931,20 +184018,20 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 13.1%. -81: The balanceable part of the MD step is 11%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 1.4%. +81: Average load imbalance: 6.8%. +81: The balanceable part of the MD step is 9%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.6%. 81: 81: 81: NOTE: 18 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.050 0.012 396.7 +81: Time: 0.069 0.017 397.8 81: (ns/day) (hour/ns) -81: Performance: 145.235 0.165 +81: Performance: 104.834 0.229 81: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__tunepme__npme_0__pme_cpu.edr as double precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (20 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (27 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -183965,10 +184052,10 @@ 81: Non-GPU build of GROMACS. 81: 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) -81: [----------] 19 tests from ReproducesEnergies/PmeTest (1012 ms total) +81: [----------] 19 tests from ReproducesEnergies/PmeTest (1219 ms total) 81: 81: [----------] Global test environment tear-down -81: [==========] 19 tests from 1 test suite ran. (1070 ms total) +81: [==========] 19 tests from 1 test suite ran. (1269 ms total) 81: [ PASSED ] 7 tests. 81: [ SKIPPED ] 12 tests, listed below: 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu @@ -183983,7 +184070,7 @@ 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu -81/92 Test #81: MdrunMpi2RankPmeTests ..................... Passed 1.08 sec +81/92 Test #81: MdrunMpi2RankPmeTests ..................... Passed 1.28 sec test 82 Start 82: MdrunCoordinationBasicTests1Rank @@ -184041,9 +184128,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.006 0.006 99.1 +82: Time: 0.012 0.013 99.6 82: (ns/day) (hour/ns) -82: Performance: 242.228 0.099 +82: Performance: 117.084 0.205 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -184091,9 +184178,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.003 0.003 98.3 +82: Time: 0.007 0.007 99.2 82: (ns/day) (hour/ns) -82: Performance: 426.841 0.056 +82: Performance: 220.108 0.109 82: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -184156,9 +184243,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.003 0.003 98.6 +82: Time: 0.006 0.006 99.3 82: (ns/day) (hour/ns) -82: Performance: 491.080 0.049 +82: Performance: 252.556 0.095 82: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -184217,9 +184304,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.006 0.006 99.1 +82: Time: 0.011 0.011 99.6 82: (ns/day) (hour/ns) -82: Performance: 260.105 0.092 +82: Performance: 132.706 0.181 82: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 82: @@ -184278,9 +184365,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.004 0.004 98.8 +82: Time: 0.010 0.010 99.4 82: (ns/day) (hour/ns) -82: Performance: 361.686 0.066 +82: Performance: 145.796 0.165 82: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 82: @@ -184339,18 +184426,18 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.004 0.004 98.5 +82: Time: 0.008 0.008 99.2 82: (ns/day) (hour/ns) -82: Performance: 345.305 0.070 +82: Performance: 174.038 0.138 82: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -82: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (57 ms) -82: [----------] 1 test from BasicPropagators/PeriodicActionsTest (57 ms total) +82: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (92 ms) +82: [----------] 1 test from BasicPropagators/PeriodicActionsTest (92 ms total) 82: 82: [----------] Global test environment tear-down -82: [==========] 1 test from 1 test suite ran. (96 ms total) +82: [==========] 1 test from 1 test suite ran. (156 ms total) 82: [ PASSED ] 1 test. -82/92 Test #82: MdrunCoordinationBasicTests1Rank .......... Passed 0.11 sec +82/92 Test #82: MdrunCoordinationBasicTests1Rank .......... Passed 0.17 sec test 83 Start 83: MdrunCoordinationBasicTests2Ranks @@ -184413,18 +184500,18 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 2.0%. -83: The balanceable part of the MD step is 47%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 0.9%. +83: Average load imbalance: 1.8%. +83: The balanceable part of the MD step is 57%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 1.0%. 83: 83: -83: NOTE: 44 % of the run time was spent communicating energies, +83: NOTE: 47 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.014 0.007 198.4 +83: Time: 0.031 0.016 199.2 83: (ns/day) (hour/ns) -83: Performance: 213.487 0.112 +83: Performance: 93.598 0.256 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -184477,18 +184564,18 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 0.8%. -83: The balanceable part of the MD step is 50%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 0.4%. +83: Average load imbalance: 1.7%. +83: The balanceable part of the MD step is 48%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 0.8%. 83: 83: -83: NOTE: 41 % of the run time was spent communicating energies, +83: NOTE: 45 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.007 0.004 197.0 +83: Time: 0.015 0.008 197.7 83: (ns/day) (hour/ns) -83: Performance: 387.690 0.062 +83: Performance: 189.344 0.127 83: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 83: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -184556,18 +184643,18 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 0.1%. -83: The balanceable part of the MD step is 47%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 0.1%. +83: Average load imbalance: 0.8%. +83: The balanceable part of the MD step is 44%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 0.4%. 83: 83: -83: NOTE: 42 % of the run time was spent communicating energies, +83: NOTE: 47 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.009 0.005 197.4 +83: Time: 0.019 0.010 198.2 83: (ns/day) (hour/ns) -83: Performance: 321.710 0.075 +83: Performance: 151.565 0.158 83: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 83: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -184631,18 +184718,18 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 3.9%. +83: Average load imbalance: 1.9%. 83: The balanceable part of the MD step is 42%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 1.6%. +83: Part of the total run time spent waiting due to load imbalance: 0.8%. 83: 83: -83: NOTE: 44 % of the run time was spent communicating energies, +83: NOTE: 49 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.009 0.005 196.6 +83: Time: 0.101 0.050 199.7 83: (ns/day) (hour/ns) -83: Performance: 317.311 0.076 +83: Performance: 29.175 0.823 83: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 83: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 83: @@ -184706,18 +184793,18 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 2.3%. -83: The balanceable part of the MD step is 43%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 1.0%. +83: Average load imbalance: 1.1%. +83: The balanceable part of the MD step is 41%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 0.5%. 83: 83: -83: NOTE: 44 % of the run time was spent communicating energies, +83: NOTE: 48 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.008 0.004 197.9 +83: Time: 0.031 0.016 199.1 83: (ns/day) (hour/ns) -83: Performance: 348.450 0.069 +83: Performance: 93.285 0.257 83: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 83: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 83: @@ -184781,27 +184868,27 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 3.7%. -83: The balanceable part of the MD step is 41%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 1.5%. +83: Average load imbalance: 1.4%. +83: The balanceable part of the MD step is 40%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 0.6%. 83: 83: -83: NOTE: 45 % of the run time was spent communicating energies, +83: NOTE: 46 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.010 0.005 198.0 +83: Time: 0.015 0.007 197.6 83: (ns/day) (hour/ns) -83: Performance: 299.436 0.080 +83: Performance: 197.845 0.121 83: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 83: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -83: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (63 ms) -83: [----------] 1 test from BasicPropagators/PeriodicActionsTest (63 ms total) +83: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (146 ms) +83: [----------] 1 test from BasicPropagators/PeriodicActionsTest (146 ms total) 83: 83: [----------] Global test environment tear-down -83: [==========] 1 test from 1 test suite ran. (94 ms total) +83: [==========] 1 test from 1 test suite ran. (177 ms total) 83: [ PASSED ] 1 test. -83/92 Test #83: MdrunCoordinationBasicTests2Ranks ......... Passed 0.11 sec +83/92 Test #83: MdrunCoordinationBasicTests2Ranks ......... Passed 0.19 sec test 84 Start 84: MdrunCoordinationCouplingTests1Rank @@ -184859,9 +184946,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.3 +84: Time: 0.010 0.010 99.5 84: (ns/day) (hour/ns) -84: Performance: 181.884 0.132 +84: Performance: 143.939 0.167 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -184909,9 +184996,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.3 +84: Time: 0.007 0.007 99.3 84: (ns/day) (hour/ns) -84: Performance: 295.147 0.081 +84: Performance: 214.401 0.112 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -184969,9 +185056,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.024 0.024 99.8 +84: Time: 0.005 0.005 99.0 84: (ns/day) (hour/ns) -84: Performance: 60.892 0.394 +84: Performance: 281.550 0.085 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -185030,9 +185117,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.1 +84: Time: 0.007 0.007 99.4 84: (ns/day) (hour/ns) -84: Performance: 313.868 0.076 +84: Performance: 219.012 0.110 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 84: @@ -185091,9 +185178,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.2 +84: Time: 0.007 0.007 99.3 84: (ns/day) (hour/ns) -84: Performance: 330.859 0.073 +84: Performance: 221.796 0.108 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 84: @@ -185152,12 +185239,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 98.8 +84: Time: 0.006 0.006 99.3 84: (ns/day) (hour/ns) -84: Performance: 353.529 0.068 +84: Performance: 236.183 0.102 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (82 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (73 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -185214,9 +185301,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.005 99.1 +84: Time: 0.008 0.008 99.4 84: (ns/day) (hour/ns) -84: Performance: 324.703 0.074 +84: Performance: 177.309 0.135 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -185272,9 +185359,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.003 0.004 98.4 +84: Time: 0.006 0.006 99.3 84: (ns/day) (hour/ns) -84: Performance: 415.863 0.058 +84: Performance: 241.933 0.099 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -185332,9 +185419,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 98.9 +84: Time: 0.005 0.005 99.0 84: (ns/day) (hour/ns) -84: Performance: 410.816 0.058 +84: Performance: 284.200 0.084 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -185393,9 +185480,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.3 +84: Time: 0.006 0.006 99.3 84: (ns/day) (hour/ns) -84: Performance: 308.926 0.078 +84: Performance: 233.480 0.103 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 84: @@ -185454,9 +185541,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.0 +84: Time: 0.008 0.008 99.4 84: (ns/day) (hour/ns) -84: Performance: 349.617 0.069 +84: Performance: 174.526 0.138 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 84: @@ -185515,12 +185602,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.2 +84: Time: 0.012 0.012 99.6 84: (ns/day) (hour/ns) -84: Performance: 368.655 0.065 +84: Performance: 118.774 0.202 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (50 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (75 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -185569,9 +185656,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.3 +84: Time: 0.010 0.010 99.5 84: (ns/day) (hour/ns) -84: Performance: 319.020 0.075 +84: Performance: 147.270 0.163 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -185619,9 +185706,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.003 0.003 98.9 +84: Time: 0.006 0.006 99.3 84: (ns/day) (hour/ns) -84: Performance: 481.673 0.050 +84: Performance: 245.334 0.098 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -185671,9 +185758,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.003 0.003 99.2 +84: Time: 0.008 0.008 99.3 84: (ns/day) (hour/ns) -84: Performance: 428.503 0.056 +84: Performance: 193.998 0.124 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -185724,9 +185811,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.2 +84: Time: 0.010 0.010 99.5 84: (ns/day) (hour/ns) -84: Performance: 343.726 0.070 +84: Performance: 149.958 0.160 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 84: @@ -185777,9 +185864,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.2 +84: Time: 0.012 0.012 99.6 84: (ns/day) (hour/ns) -84: Performance: 370.941 0.065 +84: Performance: 118.868 0.202 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 84: @@ -185830,12 +185917,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.2 +84: Time: 0.009 0.009 99.3 84: (ns/day) (hour/ns) -84: Performance: 360.902 0.067 +84: Performance: 166.323 0.144 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (47 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (93 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -185884,9 +185971,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.3 +84: Time: 0.010 0.010 99.5 84: (ns/day) (hour/ns) -84: Performance: 339.782 0.071 +84: Performance: 143.510 0.167 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -185934,9 +186021,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.003 0.003 98.7 +84: Time: 0.005 0.005 99.2 84: (ns/day) (hour/ns) -84: Performance: 461.952 0.052 +84: Performance: 282.466 0.085 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -185986,9 +186073,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.2 +84: Time: 0.006 0.006 99.4 84: (ns/day) (hour/ns) -84: Performance: 370.919 0.065 +84: Performance: 243.415 0.099 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -186039,9 +186126,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.3 +84: Time: 0.009 0.009 99.2 84: (ns/day) (hour/ns) -84: Performance: 351.833 0.068 +84: Performance: 168.622 0.142 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 84: @@ -186092,9 +186179,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.2 +84: Time: 0.009 0.009 99.5 84: (ns/day) (hour/ns) -84: Performance: 383.360 0.063 +84: Performance: 158.692 0.151 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 84: @@ -186145,12 +186232,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.2 +84: Time: 0.009 0.009 99.3 84: (ns/day) (hour/ns) -84: Performance: 358.612 0.067 +84: Performance: 167.786 0.143 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (47 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (84 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -186195,9 +186282,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.2 +84: Time: 0.010 0.010 99.6 84: (ns/day) (hour/ns) -84: Performance: 383.790 0.063 +84: Performance: 141.854 0.169 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -186241,9 +186328,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.005 99.1 +84: Time: 0.008 0.008 99.5 84: (ns/day) (hour/ns) -84: Performance: 324.772 0.074 +84: Performance: 185.935 0.129 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -186297,9 +186384,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.003 0.003 99.1 +84: Time: 0.005 0.005 98.9 84: (ns/day) (hour/ns) -84: Performance: 483.298 0.050 +84: Performance: 298.421 0.080 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -186354,9 +186441,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.3 +84: Time: 0.006 0.006 99.4 84: (ns/day) (hour/ns) -84: Performance: 334.906 0.072 +84: Performance: 232.423 0.103 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 84: @@ -186411,9 +186498,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.3 +84: Time: 0.013 0.013 99.5 84: (ns/day) (hour/ns) -84: Performance: 311.629 0.077 +84: Performance: 116.515 0.206 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 84: @@ -186468,12 +186555,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.2 +84: Time: 0.008 0.008 99.5 84: (ns/day) (hour/ns) -84: Performance: 368.060 0.065 +84: Performance: 192.278 0.125 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (50 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (95 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -186526,9 +186613,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.3 +84: Time: 0.006 0.006 99.3 84: (ns/day) (hour/ns) -84: Performance: 275.889 0.087 +84: Performance: 239.880 0.100 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -186580,9 +186667,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 98.8 +84: Time: 0.005 0.005 99.4 84: (ns/day) (hour/ns) -84: Performance: 395.900 0.061 +84: Performance: 298.609 0.080 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -186636,9 +186723,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.003 0.003 98.9 +84: Time: 0.006 0.006 99.4 84: (ns/day) (hour/ns) -84: Performance: 445.194 0.054 +84: Performance: 233.515 0.103 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -186693,9 +186780,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.2 +84: Time: 0.011 0.011 99.6 84: (ns/day) (hour/ns) -84: Performance: 303.792 0.079 +84: Performance: 131.950 0.182 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 84: @@ -186750,9 +186837,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.1 +84: Time: 0.007 0.007 99.3 84: (ns/day) (hour/ns) -84: Performance: 382.171 0.063 +84: Performance: 219.043 0.110 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 84: @@ -186807,12 +186894,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.2 +84: Time: 0.006 0.006 99.1 84: (ns/day) (hour/ns) -84: Performance: 380.589 0.063 +84: Performance: 229.547 0.105 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (49 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (70 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -186857,9 +186944,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.1 +84: Time: 0.008 0.008 99.3 84: (ns/day) (hour/ns) -84: Performance: 343.687 0.070 +84: Performance: 184.460 0.130 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -186903,9 +186990,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.003 0.003 98.5 +84: Time: 0.005 0.005 99.2 84: (ns/day) (hour/ns) -84: Performance: 464.880 0.052 +84: Performance: 285.239 0.084 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -186951,9 +187038,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.003 0.003 97.9 +84: Time: 0.005 0.005 99.2 84: (ns/day) (hour/ns) -84: Performance: 465.829 0.052 +84: Performance: 307.953 0.078 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -187000,9 +187087,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.2 +84: Time: 0.007 0.007 99.1 84: (ns/day) (hour/ns) -84: Performance: 342.274 0.070 +84: Performance: 210.950 0.114 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 84: @@ -187049,9 +187136,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.1 +84: Time: 0.007 0.007 99.1 84: (ns/day) (hour/ns) -84: Performance: 351.431 0.068 +84: Performance: 199.553 0.120 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 84: @@ -187098,12 +187185,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.3 +84: Time: 0.007 0.007 99.3 84: (ns/day) (hour/ns) -84: Performance: 323.969 0.074 +84: Performance: 210.950 0.114 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (50 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (68 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -187148,9 +187235,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.1 +84: Time: 0.008 0.008 99.1 84: (ns/day) (hour/ns) -84: Performance: 346.237 0.069 +84: Performance: 187.326 0.128 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -187194,9 +187281,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.003 0.003 98.9 +84: Time: 0.005 0.005 99.2 84: (ns/day) (hour/ns) -84: Performance: 449.613 0.053 +84: Performance: 283.233 0.085 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -187242,9 +187329,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 98.8 +84: Time: 0.005 0.005 98.7 84: (ns/day) (hour/ns) -84: Performance: 388.240 0.062 +84: Performance: 301.679 0.080 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -187291,9 +187378,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.1 +84: Time: 0.007 0.007 99.4 84: (ns/day) (hour/ns) -84: Performance: 335.362 0.072 +84: Performance: 205.524 0.117 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 84: @@ -187340,9 +187427,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.1 +84: Time: 0.011 0.011 99.5 84: (ns/day) (hour/ns) -84: Performance: 327.656 0.073 +84: Performance: 135.297 0.177 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 84: @@ -187389,12 +187476,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.1 +84: Time: 0.006 0.006 99.3 84: (ns/day) (hour/ns) -84: Performance: 326.753 0.073 +84: Performance: 255.764 0.094 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (51 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (71 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -187444,9 +187531,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.0 +84: Time: 0.006 0.007 99.1 84: (ns/day) (hour/ns) -84: Performance: 306.971 0.078 +84: Performance: 224.864 0.107 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -187495,9 +187582,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 98.5 +84: Time: 0.004 0.004 99.2 84: (ns/day) (hour/ns) -84: Performance: 401.368 0.060 +84: Performance: 336.057 0.071 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -187556,9 +187643,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 98.9 +84: Time: 0.005 0.005 99.3 84: (ns/day) (hour/ns) -84: Performance: 386.875 0.062 +84: Performance: 300.722 0.080 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -187618,9 +187705,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.1 +84: Time: 0.007 0.007 99.3 84: (ns/day) (hour/ns) -84: Performance: 311.000 0.077 +84: Performance: 218.376 0.110 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 84: @@ -187680,9 +187767,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.0 +84: Time: 0.010 0.010 99.5 84: (ns/day) (hour/ns) -84: Performance: 303.597 0.079 +84: Performance: 151.911 0.158 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 84: @@ -187742,12 +187829,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 98.9 +84: Time: 0.006 0.006 99.3 84: (ns/day) (hour/ns) -84: Performance: 311.739 0.077 +84: Performance: 239.116 0.100 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (53 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (67 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -187805,9 +187892,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.1 +84: Time: 0.006 0.006 99.2 84: (ns/day) (hour/ns) -84: Performance: 219.715 0.109 +84: Performance: 232.291 0.103 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -187864,9 +187951,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 98.0 +84: Time: 0.005 0.005 99.3 84: (ns/day) (hour/ns) -84: Performance: 401.394 0.060 +84: Performance: 295.898 0.081 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -187925,9 +188012,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.003 0.003 98.8 +84: Time: 0.006 0.006 99.3 84: (ns/day) (hour/ns) -84: Performance: 426.191 0.056 +84: Performance: 263.442 0.091 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -187987,9 +188074,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.0 +84: Time: 0.006 0.006 99.4 84: (ns/day) (hour/ns) -84: Performance: 362.345 0.066 +84: Performance: 233.825 0.103 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 84: @@ -188049,9 +188136,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.0 +84: Time: 0.006 0.006 99.0 84: (ns/day) (hour/ns) -84: Performance: 356.310 0.067 +84: Performance: 244.081 0.098 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 84: @@ -188111,12 +188198,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.244 0.244 100.0 +84: Time: 0.006 0.006 99.3 84: (ns/day) (hour/ns) -84: Performance: 6.015 3.990 +84: Performance: 238.137 0.101 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (293 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (63 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -188166,9 +188253,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 98.8 +84: Time: 0.012 0.012 99.5 84: (ns/day) (hour/ns) -84: Performance: 329.955 0.073 +84: Performance: 123.908 0.194 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -188217,9 +188304,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.627 0.627 100.0 +84: Time: 0.005 0.005 99.2 84: (ns/day) (hour/ns) -84: Performance: 2.344 10.239 +84: Performance: 300.854 0.080 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -188270,9 +188357,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.0 +84: Time: 0.005 0.005 99.2 84: (ns/day) (hour/ns) -84: Performance: 232.212 0.103 +84: Performance: 320.931 0.075 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -188324,9 +188411,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 98.9 +84: Time: 0.006 0.006 99.3 84: (ns/day) (hour/ns) -84: Performance: 300.034 0.080 +84: Performance: 257.690 0.093 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 84: @@ -188378,9 +188465,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 98.6 +84: Time: 0.007 0.007 99.4 84: (ns/day) (hour/ns) -84: Performance: 275.027 0.087 +84: Performance: 215.919 0.111 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 84: @@ -188432,12 +188519,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 98.5 +84: Time: 0.006 0.006 99.4 84: (ns/day) (hour/ns) -84: Performance: 285.213 0.084 +84: Performance: 244.081 0.098 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (692 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (68 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -188487,9 +188574,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.2 +84: Time: 0.007 0.007 99.4 84: (ns/day) (hour/ns) -84: Performance: 233.941 0.103 +84: Performance: 198.166 0.121 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -188538,9 +188625,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.0 +84: Time: 0.005 0.005 99.3 84: (ns/day) (hour/ns) -84: Performance: 344.148 0.070 +84: Performance: 300.913 0.080 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -188591,9 +188678,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 98.7 +84: Time: 0.005 0.005 99.2 84: (ns/day) (hour/ns) -84: Performance: 355.508 0.068 +84: Performance: 318.377 0.075 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -188645,9 +188732,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 98.5 +84: Time: 0.006 0.006 99.4 84: (ns/day) (hour/ns) -84: Performance: 336.589 0.071 +84: Performance: 228.891 0.105 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 84: @@ -188699,9 +188786,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.1 +84: Time: 0.008 0.008 99.4 84: (ns/day) (hour/ns) -84: Performance: 283.611 0.085 +84: Performance: 193.492 0.124 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 84: @@ -188753,12 +188840,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.0 +84: Time: 0.006 0.006 99.4 84: (ns/day) (hour/ns) -84: Performance: 310.342 0.077 +84: Performance: 230.070 0.104 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (67 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (63 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -188803,9 +188890,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.3 +84: Time: 0.007 0.007 99.4 84: (ns/day) (hour/ns) -84: Performance: 284.173 0.084 +84: Performance: 210.324 0.114 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -188849,9 +188936,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 98.7 +84: Time: 0.008 0.008 99.6 84: (ns/day) (hour/ns) -84: Performance: 257.206 0.093 +84: Performance: 173.494 0.138 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -188905,9 +188992,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.054 0.054 99.9 +84: Time: 0.005 0.005 99.4 84: (ns/day) (hour/ns) -84: Performance: 27.353 0.877 +84: Performance: 315.993 0.076 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -188962,9 +189049,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.0 +84: Time: 0.006 0.006 99.4 84: (ns/day) (hour/ns) -84: Performance: 373.166 0.064 +84: Performance: 225.986 0.106 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 84: @@ -189019,9 +189106,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.4 +84: Time: 0.005 0.006 99.4 84: (ns/day) (hour/ns) -84: Performance: 370.986 0.065 +84: Performance: 265.944 0.090 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 84: @@ -189076,12 +189163,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.1 +84: Time: 0.006 0.006 99.5 84: (ns/day) (hour/ns) -84: Performance: 362.922 0.066 +84: Performance: 241.848 0.099 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (299 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (64 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -189134,9 +189221,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.4 +84: Time: 0.007 0.007 99.4 84: (ns/day) (hour/ns) -84: Performance: 313.724 0.077 +84: Performance: 218.507 0.110 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -189188,9 +189275,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.003 0.003 98.8 +84: Time: 0.005 0.005 99.4 84: (ns/day) (hour/ns) -84: Performance: 438.695 0.055 +84: Performance: 301.709 0.080 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -189244,9 +189331,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.0 +84: Time: 0.005 0.005 99.3 84: (ns/day) (hour/ns) -84: Performance: 400.324 0.060 +84: Performance: 311.771 0.077 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -189301,9 +189388,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.4 +84: Time: 0.006 0.007 99.5 84: (ns/day) (hour/ns) -84: Performance: 353.854 0.068 +84: Performance: 224.987 0.107 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 84: @@ -189358,9 +189445,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 98.6 +84: Time: 0.006 0.007 99.4 84: (ns/day) (hour/ns) -84: Performance: 342.407 0.070 +84: Performance: 225.061 0.107 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 84: @@ -189415,12 +189502,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.4 +84: Time: 0.006 0.006 99.4 84: (ns/day) (hour/ns) -84: Performance: 319.566 0.075 +84: Performance: 233.781 0.103 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (55 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (62 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -189465,9 +189552,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.1 +84: Time: 0.007 0.007 99.5 84: (ns/day) (hour/ns) -84: Performance: 322.156 0.074 +84: Performance: 201.458 0.119 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -189511,9 +189598,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.1 +84: Time: 0.005 0.005 99.4 84: (ns/day) (hour/ns) -84: Performance: 355.549 0.068 +84: Performance: 304.498 0.079 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -189559,9 +189646,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.003 0.003 98.9 +84: Time: 0.004 0.005 99.3 84: (ns/day) (hour/ns) -84: Performance: 421.612 0.057 +84: Performance: 326.303 0.074 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -189608,9 +189695,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.1 +84: Time: 0.007 0.007 99.5 84: (ns/day) (hour/ns) -84: Performance: 309.983 0.077 +84: Performance: 216.108 0.111 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 84: @@ -189657,9 +189744,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.0 +84: Time: 0.006 0.006 99.4 84: (ns/day) (hour/ns) -84: Performance: 362.473 0.066 +84: Performance: 227.614 0.105 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 84: @@ -189706,12 +189793,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.2 +84: Time: 0.012 0.013 99.5 84: (ns/day) (hour/ns) -84: Performance: 337.678 0.071 +84: Performance: 117.443 0.204 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (55 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (68 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -189756,9 +189843,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.0 +84: Time: 0.008 0.008 99.4 84: (ns/day) (hour/ns) -84: Performance: 340.345 0.071 +84: Performance: 186.374 0.129 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -189802,9 +189889,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.003 0.003 98.8 +84: Time: 0.006 0.006 99.4 84: (ns/day) (hour/ns) -84: Performance: 442.095 0.054 +84: Performance: 248.873 0.096 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -189850,9 +189937,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.003 0.003 99.2 +84: Time: 0.005 0.005 99.4 84: (ns/day) (hour/ns) -84: Performance: 445.645 0.054 +84: Performance: 312.736 0.077 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -189899,9 +189986,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.0 +84: Time: 0.007 0.007 99.4 84: (ns/day) (hour/ns) -84: Performance: 338.941 0.071 +84: Performance: 218.794 0.110 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 84: @@ -189948,9 +190035,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 98.7 +84: Time: 0.013 0.013 99.7 84: (ns/day) (hour/ns) -84: Performance: 356.743 0.067 +84: Performance: 110.433 0.217 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 84: @@ -189997,12 +190084,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.2 +84: Time: 0.058 0.058 99.9 84: (ns/day) (hour/ns) -84: Performance: 370.964 0.065 +84: Performance: 25.309 0.948 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (52 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (384 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -190051,9 +190138,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.3 +84: Time: 0.010 0.010 99.6 84: (ns/day) (hour/ns) -84: Performance: 259.044 0.093 +84: Performance: 153.028 0.157 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -190101,9 +190188,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.3 +84: Time: 0.007 0.007 99.5 84: (ns/day) (hour/ns) -84: Performance: 339.726 0.071 +84: Performance: 208.770 0.115 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -190161,9 +190248,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.4 +84: Time: 0.007 0.007 99.6 84: (ns/day) (hour/ns) -84: Performance: 336.516 0.071 +84: Performance: 206.530 0.116 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -190222,9 +190309,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.5 +84: Time: 0.009 0.009 99.6 84: (ns/day) (hour/ns) -84: Performance: 263.003 0.091 +84: Performance: 164.956 0.145 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 84: @@ -190283,9 +190370,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.5 +84: Time: 0.011 0.011 99.7 84: (ns/day) (hour/ns) -84: Performance: 280.027 0.086 +84: Performance: 138.940 0.173 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 84: @@ -190344,12 +190431,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.6 +84: Time: 0.010 0.010 99.6 84: (ns/day) (hour/ns) -84: Performance: 291.999 0.082 +84: Performance: 149.272 0.161 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (60 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (79 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -190406,9 +190493,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.4 +84: Time: 0.012 0.012 99.6 84: (ns/day) (hour/ns) -84: Performance: 247.951 0.097 +84: Performance: 120.964 0.198 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -190464,9 +190551,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.3 +84: Time: 0.007 0.007 99.6 84: (ns/day) (hour/ns) -84: Performance: 310.858 0.077 +84: Performance: 200.527 0.120 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -190524,9 +190611,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.5 +84: Time: 0.008 0.008 99.5 84: (ns/day) (hour/ns) -84: Performance: 295.217 0.081 +84: Performance: 181.873 0.132 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -190585,9 +190672,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.006 99.4 +84: Time: 0.009 0.009 99.6 84: (ns/day) (hour/ns) -84: Performance: 265.852 0.090 +84: Performance: 160.645 0.149 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 84: @@ -190646,9 +190733,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.7 +84: Time: 0.008 0.008 99.3 84: (ns/day) (hour/ns) -84: Performance: 231.906 0.103 +84: Performance: 179.332 0.134 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 84: @@ -190707,12 +190794,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.5 +84: Time: 0.009 0.009 99.6 84: (ns/day) (hour/ns) -84: Performance: 277.192 0.087 +84: Performance: 166.800 0.144 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (66 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (81 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -190761,9 +190848,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.5 +84: Time: 0.009 0.009 99.6 84: (ns/day) (hour/ns) -84: Performance: 276.632 0.087 +84: Performance: 163.545 0.147 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -190811,9 +190898,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.4 +84: Time: 0.007 0.007 99.6 84: (ns/day) (hour/ns) -84: Performance: 342.331 0.070 +84: Performance: 197.417 0.122 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -190863,9 +190950,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.003 0.004 99.4 +84: Time: 0.007 0.007 99.3 84: (ns/day) (hour/ns) -84: Performance: 418.206 0.057 +84: Performance: 209.622 0.114 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -190916,9 +191003,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.5 +84: Time: 0.013 0.013 99.7 84: (ns/day) (hour/ns) -84: Performance: 304.648 0.079 +84: Performance: 115.738 0.207 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 84: @@ -190969,9 +191056,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.6 +84: Time: 0.008 0.008 99.6 84: (ns/day) (hour/ns) -84: Performance: 323.986 0.074 +84: Performance: 184.803 0.130 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 84: @@ -191022,12 +191109,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.6 +84: Time: 0.010 0.010 99.6 84: (ns/day) (hour/ns) -84: Performance: 339.989 0.071 +84: Performance: 146.332 0.164 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (57 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (81 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -191072,9 +191159,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.4 +84: Time: 0.014 0.014 99.6 84: (ns/day) (hour/ns) -84: Performance: 319.450 0.075 +84: Performance: 103.468 0.232 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -191118,9 +191205,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.4 +84: Time: 0.007 0.007 99.3 84: (ns/day) (hour/ns) -84: Performance: 352.457 0.068 +84: Performance: 214.088 0.112 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -191174,9 +191261,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.003 0.003 99.3 +84: Time: 0.007 0.007 99.4 84: (ns/day) (hour/ns) -84: Performance: 424.429 0.057 +84: Performance: 208.234 0.115 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -191231,9 +191318,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.4 +84: Time: 0.008 0.008 99.4 84: (ns/day) (hour/ns) -84: Performance: 299.102 0.080 +84: Performance: 189.551 0.127 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 84: @@ -191288,9 +191375,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.5 +84: Time: 0.014 0.014 99.6 84: (ns/day) (hour/ns) -84: Performance: 316.870 0.076 +84: Performance: 103.172 0.233 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 84: @@ -191345,12 +191432,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.5 +84: Time: 0.013 0.013 99.4 84: (ns/day) (hour/ns) -84: Performance: 319.881 0.075 +84: Performance: 112.432 0.213 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (52 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (94 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -191403,9 +191490,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.5 +84: Time: 0.010 0.010 99.5 84: (ns/day) (hour/ns) -84: Performance: 334.979 0.072 +84: Performance: 142.864 0.168 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -191457,9 +191544,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.4 +84: Time: 0.008 0.008 99.1 84: (ns/day) (hour/ns) -84: Performance: 397.458 0.060 +84: Performance: 193.298 0.124 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -191513,9 +191600,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.003 0.003 99.4 +84: Time: 0.008 0.008 99.4 84: (ns/day) (hour/ns) -84: Performance: 425.250 0.056 +84: Performance: 185.846 0.129 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -191570,9 +191657,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.6 +84: Time: 0.010 0.010 99.2 84: (ns/day) (hour/ns) -84: Performance: 301.207 0.080 +84: Performance: 145.937 0.164 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 84: @@ -191627,9 +191714,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.5 +84: Time: 0.009 0.009 99.4 84: (ns/day) (hour/ns) -84: Performance: 306.650 0.078 +84: Performance: 159.036 0.151 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 84: @@ -191684,12 +191771,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.5 +84: Time: 0.008 0.008 99.4 84: (ns/day) (hour/ns) -84: Performance: 303.972 0.079 +84: Performance: 183.307 0.131 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (51 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (80 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -191734,9 +191821,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.6 +84: Time: 0.012 0.012 99.6 84: (ns/day) (hour/ns) -84: Performance: 241.270 0.099 +84: Performance: 123.315 0.195 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -191780,9 +191867,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.4 +84: Time: 0.007 0.007 98.9 84: (ns/day) (hour/ns) -84: Performance: 282.726 0.085 +84: Performance: 209.131 0.115 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -191828,9 +191915,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.1 +84: Time: 0.006 0.006 99.2 84: (ns/day) (hour/ns) -84: Performance: 366.222 0.066 +84: Performance: 233.294 0.103 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -191877,9 +191964,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.2 +84: Time: 0.008 0.008 99.5 84: (ns/day) (hour/ns) -84: Performance: 337.604 0.071 +84: Performance: 184.267 0.130 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 84: @@ -191926,9 +192013,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.1 +84: Time: 0.009 0.009 99.5 84: (ns/day) (hour/ns) -84: Performance: 289.108 0.083 +84: Performance: 156.162 0.154 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 84: @@ -191975,12 +192062,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.2 +84: Time: 0.009 0.009 99.5 84: (ns/day) (hour/ns) -84: Performance: 262.891 0.091 +84: Performance: 166.620 0.144 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (59 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (81 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -192025,9 +192112,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.0 +84: Time: 0.009 0.009 99.4 84: (ns/day) (hour/ns) -84: Performance: 228.229 0.105 +84: Performance: 166.363 0.144 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -192071,9 +192158,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.0 +84: Time: 0.006 0.007 98.9 84: (ns/day) (hour/ns) -84: Performance: 278.030 0.086 +84: Performance: 224.421 0.107 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -192127,9 +192214,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.0 +84: Time: 0.007 0.007 99.4 84: (ns/day) (hour/ns) -84: Performance: 271.607 0.088 +84: Performance: 212.522 0.113 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -192184,9 +192271,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.4 +84: Time: 0.009 0.009 99.4 84: (ns/day) (hour/ns) -84: Performance: 223.672 0.107 +84: Performance: 167.253 0.143 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 84: @@ -192241,9 +192328,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.3 +84: Time: 0.008 0.008 99.4 84: (ns/day) (hour/ns) -84: Performance: 213.110 0.113 +84: Performance: 181.146 0.132 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 84: @@ -192298,12 +192385,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.4 +84: Time: 0.008 0.008 99.3 84: (ns/day) (hour/ns) -84: Performance: 203.703 0.118 +84: Performance: 174.739 0.137 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (83 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (74 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -192358,9 +192445,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.1 +84: Time: 0.009 0.009 99.2 84: (ns/day) (hour/ns) -84: Performance: 181.943 0.132 +84: Performance: 158.590 0.151 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -192414,9 +192501,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.2 +84: Time: 0.008 0.008 99.2 84: (ns/day) (hour/ns) -84: Performance: 203.582 0.118 +84: Performance: 181.167 0.132 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -192480,9 +192567,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 98.5 +84: Time: 0.007 0.007 99.2 84: (ns/day) (hour/ns) -84: Performance: 233.967 0.103 +84: Performance: 216.770 0.111 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -192547,9 +192634,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 98.7 +84: Time: 0.010 0.010 99.4 84: (ns/day) (hour/ns) -84: Performance: 201.551 0.119 +84: Performance: 150.028 0.160 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 84: @@ -192614,9 +192701,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.2 +84: Time: 0.008 0.008 99.3 84: (ns/day) (hour/ns) -84: Performance: 253.658 0.095 +84: Performance: 175.126 0.137 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 84: @@ -192681,12 +192768,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.3 +84: Time: 0.010 0.010 99.2 84: (ns/day) (hour/ns) -84: Performance: 226.359 0.106 +84: Performance: 143.326 0.167 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (87 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (79 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -192731,9 +192818,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.009 0.009 99.4 84: (ns/day) (hour/ns) -84: Performance: 212.449 0.113 +84: Performance: 156.317 0.154 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -192777,9 +192864,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.006 99.4 +84: Time: 0.009 0.009 99.2 84: (ns/day) (hour/ns) -84: Performance: 265.829 0.090 +84: Performance: 169.433 0.142 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -192825,9 +192912,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.4 +84: Time: 0.008 0.008 99.4 84: (ns/day) (hour/ns) -84: Performance: 330.930 0.073 +84: Performance: 190.459 0.126 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -192874,9 +192961,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.6 +84: Time: 0.009 0.010 99.3 84: (ns/day) (hour/ns) -84: Performance: 246.276 0.097 +84: Performance: 153.899 0.156 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 84: @@ -192923,9 +193010,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.5 +84: Time: 0.011 0.011 99.5 84: (ns/day) (hour/ns) -84: Performance: 252.805 0.095 +84: Performance: 131.191 0.183 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 84: @@ -192972,18 +193059,18 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.5 +84: Time: 0.011 0.012 99.5 84: (ns/day) (hour/ns) -84: Performance: 248.913 0.096 +84: Performance: 127.338 0.188 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (66 ms) -84: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (2585 ms total) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (95 ms) +84: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (2225 ms total) 84: 84: [----------] Global test environment tear-down -84: [==========] 25 tests from 1 test suite ran. (2620 ms total) +84: [==========] 25 tests from 1 test suite ran. (2256 ms total) 84: [ PASSED ] 25 tests. -84/92 Test #84: MdrunCoordinationCouplingTests1Rank ....... Passed 2.63 sec +84/92 Test #84: MdrunCoordinationCouplingTests1Rank ....... Passed 2.27 sec test 85 Start 85: MdrunCoordinationCouplingTests2Ranks @@ -193046,18 +193133,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.2%. -85: The balanceable part of the MD step is 48%, load imbalance is computed from this. +85: Average load imbalance: 2.0%. +85: The balanceable part of the MD step is 50%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 1.0%. 85: 85: -85: NOTE: 43 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 197.7 +85: Time: 0.020 0.010 198.4 85: (ns/day) (hour/ns) -85: Performance: 247.846 0.097 +85: Performance: 147.901 0.162 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -193110,18 +193197,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.7%. -85: The balanceable part of the MD step is 47%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.3%. +85: Average load imbalance: 2.0%. +85: The balanceable part of the MD step is 44%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.9%. 85: 85: -85: NOTE: 40 % of the run time was spent communicating energies, +85: NOTE: 44 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.007 0.003 196.6 +85: Time: 0.011 0.006 198.1 85: (ns/day) (hour/ns) -85: Performance: 429.804 0.056 +85: Performance: 259.957 0.092 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -193184,18 +193271,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.7%. -85: The balanceable part of the MD step is 28%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.0%. +85: Average load imbalance: 3.3%. +85: The balanceable part of the MD step is 36%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.2%. 85: 85: -85: NOTE: 39 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.007 0.004 195.6 +85: Time: 0.010 0.005 198.0 85: (ns/day) (hour/ns) -85: Performance: 399.235 0.060 +85: Performance: 292.456 0.082 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -193259,18 +193346,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.9%. -85: The balanceable part of the MD step is 34%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.0%. +85: Average load imbalance: 2.2%. +85: The balanceable part of the MD step is 36%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.8%. 85: 85: 85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 198.0 +85: Time: 0.013 0.006 198.4 85: (ns/day) (hour/ns) -85: Performance: 234.551 0.102 +85: Performance: 230.881 0.104 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 85: @@ -193334,18 +193421,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.1%. -85: The balanceable part of the MD step is 35%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.1%. +85: Average load imbalance: 3.7%. +85: The balanceable part of the MD step is 34%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.2%. 85: 85: -85: NOTE: 44 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.004 196.8 +85: Time: 0.013 0.007 198.6 85: (ns/day) (hour/ns) -85: Performance: 331.126 0.072 +85: Performance: 223.562 0.107 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 85: @@ -193409,21 +193496,21 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.6%. -85: The balanceable part of the MD step is 36%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.6%. +85: Average load imbalance: 2.7%. +85: The balanceable part of the MD step is 34%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.9%. 85: 85: -85: NOTE: 43 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.004 198.1 +85: Time: 0.022 0.011 198.2 85: (ns/day) (hour/ns) -85: Performance: 327.204 0.073 +85: Performance: 134.525 0.178 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (65 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (78 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -193485,18 +193572,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.8%. -85: The balanceable part of the MD step is 56%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.0%. +85: Average load imbalance: 1.0%. +85: The balanceable part of the MD step is 49%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.5%. 85: 85: -85: NOTE: 42 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 198.1 +85: Time: 0.017 0.009 198.4 85: (ns/day) (hour/ns) -85: Performance: 297.822 0.081 +85: Performance: 172.305 0.139 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -193557,18 +193644,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.4%. -85: The balanceable part of the MD step is 52%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.7%. +85: Average load imbalance: 1.8%. +85: The balanceable part of the MD step is 49%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.9%. 85: 85: -85: NOTE: 41 % of the run time was spent communicating energies, +85: NOTE: 43 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.007 0.003 197.1 +85: Time: 0.009 0.004 198.0 85: (ns/day) (hour/ns) -85: Performance: 437.402 0.055 +85: Performance: 335.782 0.071 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -193631,18 +193718,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.8%. -85: The balanceable part of the MD step is 45%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.3%. +85: Average load imbalance: 3.3%. +85: The balanceable part of the MD step is 43%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.4%. 85: 85: -85: NOTE: 43 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.007 0.003 197.5 +85: Time: 0.010 0.005 198.4 85: (ns/day) (hour/ns) -85: Performance: 420.935 0.057 +85: Performance: 279.405 0.086 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -193706,18 +193793,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.1%. -85: The balanceable part of the MD step is 45%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.5%. +85: Average load imbalance: 3.3%. +85: The balanceable part of the MD step is 43%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.4%. 85: 85: -85: NOTE: 44 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.008 0.004 197.4 +85: Time: 0.012 0.006 198.5 85: (ns/day) (hour/ns) -85: Performance: 352.084 0.068 +85: Performance: 251.777 0.095 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 85: @@ -193781,18 +193868,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.5%. -85: The balanceable part of the MD step is 45%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.7%. +85: Average load imbalance: 1.4%. +85: The balanceable part of the MD step is 41%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.6%. 85: 85: -85: NOTE: 44 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.004 197.8 +85: Time: 0.017 0.008 198.3 85: (ns/day) (hour/ns) -85: Performance: 331.081 0.072 +85: Performance: 173.984 0.138 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 85: @@ -193855,22 +193942,23 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.4%. -85: The balanceable part of the MD step is 44%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.0%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 7.2%. +85: The balanceable part of the MD step is 42%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 3.0%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 197.1 +85: Time: 0.014 0.007 198.7 85: (ns/day) (hour/ns) -85: Performance: 296.410 0.081 +85: Performance: 209.915 0.114 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (57 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (70 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -193925,17 +194013,17 @@ 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 2.2%. -85: The balanceable part of the MD step is 41%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.9%. +85: The balanceable part of the MD step is 53%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.2%. 85: 85: -85: NOTE: 43 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.006 198.2 +85: Time: 0.015 0.007 198.5 85: (ns/day) (hour/ns) -85: Performance: 266.704 0.090 +85: Performance: 199.175 0.120 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -193988,18 +194076,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 0.7%. -85: The balanceable part of the MD step is 47%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.3%. +85: Average load imbalance: 2.1%. +85: The balanceable part of the MD step is 49%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.1%. 85: 85: -85: NOTE: 40 % of the run time was spent communicating energies, +85: NOTE: 44 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.007 0.004 197.6 +85: Time: 0.010 0.005 198.2 85: (ns/day) (hour/ns) -85: Performance: 389.283 0.062 +85: Performance: 304.197 0.079 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -194054,18 +194142,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.6%. +85: Average load imbalance: 3.2%. 85: The balanceable part of the MD step is 44%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.1%. +85: Part of the total run time spent waiting due to load imbalance: 1.4%. 85: 85: -85: NOTE: 42 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.008 0.004 196.8 +85: Time: 0.009 0.005 197.9 85: (ns/day) (hour/ns) -85: Performance: 382.349 0.063 +85: Performance: 314.260 0.076 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -194121,18 +194209,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.2%. +85: Average load imbalance: 2.1%. 85: The balanceable part of the MD step is 42%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.0%. +85: Part of the total run time spent waiting due to load imbalance: 0.9%. 85: 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.006 197.6 +85: Time: 0.015 0.007 198.2 85: (ns/day) (hour/ns) -85: Performance: 229.040 0.105 +85: Performance: 198.835 0.121 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 85: @@ -194188,18 +194276,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.8%. +85: Average load imbalance: 1.6%. 85: The balanceable part of the MD step is 41%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.1%. +85: Part of the total run time spent waiting due to load imbalance: 0.7%. 85: 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.008 197.6 +85: Time: 0.015 0.007 198.2 85: (ns/day) (hour/ns) -85: Performance: 189.254 0.127 +85: Performance: 199.453 0.120 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 85: @@ -194255,21 +194343,21 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.2%. -85: The balanceable part of the MD step is 45%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.0%. +85: Average load imbalance: 2.1%. +85: The balanceable part of the MD step is 41%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.9%. 85: 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 197.4 +85: Time: 0.021 0.010 198.0 85: (ns/day) (hour/ns) -85: Performance: 217.600 0.110 +85: Performance: 141.849 0.169 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (73 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (71 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -194322,20 +194410,19 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 4.1%. +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 2.7%. 85: The balanceable part of the MD step is 53%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.2%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: Part of the total run time spent waiting due to load imbalance: 1.4%. 85: 85: -85: NOTE: 44 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 198.3 +85: Time: 0.017 0.009 198.8 85: (ns/day) (hour/ns) -85: Performance: 216.351 0.111 +85: Performance: 169.709 0.141 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -194387,20 +194474,19 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 6.5%. -85: The balanceable part of the MD step is 52%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 3.4%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 1.3%. +85: The balanceable part of the MD step is 48%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.6%. 85: 85: -85: NOTE: 42 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.006 196.5 +85: Time: 0.016 0.008 198.6 85: (ns/day) (hour/ns) -85: Performance: 252.189 0.095 +85: Performance: 181.314 0.132 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -194454,20 +194540,19 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 5.5%. -85: The balanceable part of the MD step is 45%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.4%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 3.2%. +85: The balanceable part of the MD step is 43%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.4%. 85: 85: -85: NOTE: 44 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 197.8 +85: Time: 0.010 0.005 198.3 85: (ns/day) (hour/ns) -85: Performance: 246.824 0.097 +85: Performance: 295.338 0.081 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -194523,18 +194608,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.7%. -85: The balanceable part of the MD step is 42%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.1%. +85: Average load imbalance: 0.9%. +85: The balanceable part of the MD step is 44%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.4%. 85: 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.016 0.008 198.4 +85: Time: 0.017 0.009 198.6 85: (ns/day) (hour/ns) -85: Performance: 184.554 0.130 +85: Performance: 170.609 0.141 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 85: @@ -194590,18 +194675,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.8%. -85: The balanceable part of the MD step is 42%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.2%. +85: Average load imbalance: 1.7%. +85: The balanceable part of the MD step is 45%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.8%. 85: 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.008 198.5 +85: Time: 0.018 0.009 199.1 85: (ns/day) (hour/ns) -85: Performance: 188.435 0.127 +85: Performance: 165.590 0.145 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 85: @@ -194657,21 +194742,21 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.6%. -85: The balanceable part of the MD step is 41%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.1%. +85: Average load imbalance: 3.4%. +85: The balanceable part of the MD step is 43%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.5%. 85: 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.021 0.010 198.9 +85: Time: 0.022 0.011 199.0 85: (ns/day) (hour/ns) -85: Performance: 141.283 0.170 +85: Performance: 134.742 0.178 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (86 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (85 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -194718,13 +194803,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.038 0.019 199.3 +85: Time: 0.071 0.035 199.6 85: (ns/day) (hour/ns) -85: Performance: 76.226 0.315 +85: Performance: 41.425 0.579 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -194774,9 +194859,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.059 0.030 199.6 +85: Time: 0.087 0.044 199.6 85: (ns/day) (hour/ns) -85: Performance: 49.712 0.483 +85: Performance: 33.509 0.716 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -194832,13 +194917,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.288 0.144 199.9 +85: Time: 0.035 0.017 199.4 85: (ns/day) (hour/ns) -85: Performance: 10.196 2.354 +85: Performance: 84.412 0.284 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -194895,13 +194980,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.043 0.021 199.3 +85: Time: 0.019 0.010 198.4 85: (ns/day) (hour/ns) -85: Performance: 68.688 0.349 +85: Performance: 151.754 0.158 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 85: @@ -194962,9 +195047,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.045 0.022 199.4 +85: Time: 0.031 0.016 198.4 85: (ns/day) (hour/ns) -85: Performance: 65.301 0.368 +85: Performance: 92.653 0.259 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 85: @@ -195025,12 +195110,12 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.019 0.010 198.4 +85: Time: 0.021 0.011 199.2 85: (ns/day) (hour/ns) -85: Performance: 150.159 0.160 +85: Performance: 138.852 0.173 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (287 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (177 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -195085,13 +195170,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.468 0.234 199.9 +85: Time: 0.020 0.010 198.7 85: (ns/day) (hour/ns) -85: Performance: 6.270 3.828 +85: Performance: 144.479 0.166 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -195145,13 +195230,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 44 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.005 196.8 +85: Time: 0.019 0.010 198.6 85: (ns/day) (hour/ns) -85: Performance: 307.830 0.078 +85: Performance: 153.805 0.156 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -195207,13 +195292,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 44 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 196.4 +85: Time: 0.014 0.007 198.7 85: (ns/day) (hour/ns) -85: Performance: 289.645 0.083 +85: Performance: 205.233 0.117 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -195270,13 +195355,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 197.6 +85: Time: 0.018 0.009 198.5 85: (ns/day) (hour/ns) -85: Performance: 223.295 0.107 +85: Performance: 161.823 0.148 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 85: @@ -195337,9 +195422,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 198.3 +85: Time: 0.017 0.008 197.5 85: (ns/day) (hour/ns) -85: Performance: 216.949 0.111 +85: Performance: 173.213 0.139 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 85: @@ -195396,16 +195481,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 195.9 +85: Time: 0.017 0.009 198.9 85: (ns/day) (hour/ns) -85: Performance: 301.126 0.080 +85: Performance: 168.012 0.143 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (301 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (93 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -195452,13 +195537,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 42 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.006 198.2 +85: Time: 0.016 0.008 198.4 85: (ns/day) (hour/ns) -85: Performance: 262.170 0.092 +85: Performance: 180.158 0.133 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -195504,13 +195589,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 43 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.005 196.4 +85: Time: 0.015 0.008 197.7 85: (ns/day) (hour/ns) -85: Performance: 271.362 0.088 +85: Performance: 191.174 0.126 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -195558,13 +195643,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.975 0.487 200.0 +85: Time: 0.014 0.007 198.6 85: (ns/day) (hour/ns) -85: Performance: 3.013 7.965 +85: Performance: 215.635 0.111 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -195613,13 +195698,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.210 0.105 199.8 +85: Time: 0.018 0.009 198.8 85: (ns/day) (hour/ns) -85: Performance: 14.001 1.714 +85: Performance: 166.255 0.144 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 85: @@ -195672,9 +195757,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.025 0.013 199.0 +85: Time: 0.018 0.009 198.7 85: (ns/day) (hour/ns) -85: Performance: 116.582 0.206 +85: Performance: 161.791 0.148 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 85: @@ -195723,16 +195808,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.035 0.018 199.3 +85: Time: 0.017 0.009 198.7 85: (ns/day) (hour/ns) -85: Performance: 83.305 0.288 +85: Performance: 172.455 0.139 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (677 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (87 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -195779,13 +195864,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 44 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 198.3 +85: Time: 0.018 0.009 198.8 85: (ns/day) (hour/ns) -85: Performance: 206.440 0.116 +85: Performance: 160.583 0.149 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -195831,13 +195916,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 43 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 197.7 +85: Time: 0.013 0.007 198.4 85: (ns/day) (hour/ns) -85: Performance: 244.187 0.098 +85: Performance: 223.684 0.107 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -195889,9 +195974,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.006 198.2 +85: Time: 0.010 0.005 197.1 85: (ns/day) (hour/ns) -85: Performance: 266.024 0.090 +85: Performance: 289.338 0.083 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -195940,13 +196025,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 198.4 +85: Time: 0.019 0.010 199.0 85: (ns/day) (hour/ns) -85: Performance: 214.531 0.112 +85: Performance: 150.385 0.160 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 85: @@ -195999,9 +196084,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.007 198.5 +85: Time: 0.014 0.007 198.6 85: (ns/day) (hour/ns) -85: Performance: 198.096 0.121 +85: Performance: 205.001 0.117 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 85: @@ -196050,16 +196135,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 198.4 +85: Time: 0.018 0.009 198.9 85: (ns/day) (hour/ns) -85: Performance: 207.623 0.116 +85: Performance: 161.211 0.149 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (77 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (92 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -196111,13 +196196,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 198.6 +85: Time: 0.017 0.009 198.9 85: (ns/day) (hour/ns) -85: Performance: 215.594 0.111 +85: Performance: 168.015 0.143 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -196168,13 +196253,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 44 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.008 0.004 197.9 +85: Time: 0.011 0.005 198.4 85: (ns/day) (hour/ns) -85: Performance: 346.354 0.069 +85: Performance: 275.734 0.087 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -196235,13 +196320,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.005 197.8 +85: Time: 0.014 0.007 198.8 85: (ns/day) (hour/ns) -85: Performance: 274.084 0.088 +85: Performance: 210.381 0.114 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -196303,13 +196388,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.019 0.010 196.6 +85: Time: 0.018 0.009 199.0 85: (ns/day) (hour/ns) -85: Performance: 152.857 0.157 +85: Performance: 160.532 0.150 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 85: @@ -196371,13 +196456,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.535 0.268 200.0 +85: Time: 0.016 0.008 199.0 85: (ns/day) (hour/ns) -85: Performance: 5.488 4.373 +85: Performance: 181.930 0.132 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 85: @@ -196439,16 +196524,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.673 0.336 199.9 +85: Time: 0.021 0.010 199.2 85: (ns/day) (hour/ns) -85: Performance: 4.365 5.498 +85: Performance: 140.743 0.171 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (761 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (84 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -196508,13 +196593,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 41 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.005 197.8 +85: Time: 0.017 0.009 198.9 85: (ns/day) (hour/ns) -85: Performance: 267.829 0.090 +85: Performance: 168.809 0.142 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -196573,13 +196658,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 42 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.007 0.004 197.3 +85: Time: 0.013 0.007 198.7 85: (ns/day) (hour/ns) -85: Performance: 394.089 0.061 +85: Performance: 222.248 0.108 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -196640,13 +196725,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.412 0.206 199.9 +85: Time: 0.017 0.009 198.7 85: (ns/day) (hour/ns) -85: Performance: 7.126 3.368 +85: Performance: 171.059 0.140 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -196708,13 +196793,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.029 0.015 199.0 +85: Time: 0.014 0.007 198.8 85: (ns/day) (hour/ns) -85: Performance: 100.059 0.240 +85: Performance: 201.805 0.119 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 85: @@ -196776,13 +196861,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 197.7 +85: Time: 0.064 0.032 199.8 85: (ns/day) (hour/ns) -85: Performance: 296.175 0.081 +85: Performance: 45.596 0.526 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 85: @@ -196848,12 +196933,12 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.092 0.046 199.7 +85: Time: 0.026 0.013 199.4 85: (ns/day) (hour/ns) -85: Performance: 31.940 0.751 +85: Performance: 110.498 0.217 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (384 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (114 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -196905,13 +196990,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.029 0.015 199.0 +85: Time: 0.016 0.008 198.9 85: (ns/day) (hour/ns) -85: Performance: 99.451 0.241 +85: Performance: 186.028 0.129 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -196966,9 +197051,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.017 0.009 198.6 +85: Time: 0.014 0.007 198.8 85: (ns/day) (hour/ns) -85: Performance: 167.827 0.143 +85: Performance: 214.382 0.112 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -197021,13 +197106,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.029 0.015 199.1 +85: Time: 0.011 0.005 197.4 85: (ns/day) (hour/ns) -85: Performance: 100.284 0.239 +85: Performance: 267.085 0.090 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -197081,13 +197166,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.030 0.015 198.7 +85: Time: 0.015 0.008 198.9 85: (ns/day) (hour/ns) -85: Performance: 98.483 0.244 +85: Performance: 189.603 0.127 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 85: @@ -197141,13 +197226,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.077 0.039 199.5 +85: Time: 0.020 0.010 199.1 85: (ns/day) (hour/ns) -85: Performance: 38.012 0.631 +85: Performance: 147.602 0.163 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 85: @@ -197201,16 +197286,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 44 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 195.9 +85: Time: 0.017 0.008 198.5 85: (ns/day) (hour/ns) -85: Performance: 302.814 0.079 +85: Performance: 173.876 0.138 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (145 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (82 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -197262,13 +197347,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 42 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.006 198.1 +85: Time: 0.019 0.009 199.1 85: (ns/day) (hour/ns) -85: Performance: 263.037 0.091 +85: Performance: 155.665 0.154 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -197319,13 +197404,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 42 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.004 195.8 +85: Time: 0.014 0.007 198.7 85: (ns/day) (hour/ns) -85: Performance: 338.104 0.071 +85: Performance: 214.820 0.112 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -197378,13 +197463,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 44 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.008 0.004 195.4 +85: Time: 0.028 0.014 198.8 85: (ns/day) (hour/ns) -85: Performance: 366.571 0.065 +85: Performance: 105.550 0.227 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -197438,13 +197523,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.006 196.6 +85: Time: 0.025 0.013 198.8 85: (ns/day) (hour/ns) -85: Performance: 257.217 0.093 +85: Performance: 117.318 0.205 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 85: @@ -197498,13 +197583,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 44 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.005 196.1 +85: Time: 0.017 0.008 198.8 85: (ns/day) (hour/ns) -85: Performance: 316.374 0.076 +85: Performance: 176.453 0.136 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 85: @@ -197558,16 +197643,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 197.4 +85: Time: 0.017 0.008 198.9 85: (ns/day) (hour/ns) -85: Performance: 241.199 0.100 +85: Performance: 176.332 0.136 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (70 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (97 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -197614,13 +197699,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 43 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.006 198.5 +85: Time: 0.025 0.013 199.4 85: (ns/day) (hour/ns) -85: Performance: 266.185 0.090 +85: Performance: 116.933 0.205 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -197666,13 +197751,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 42 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.008 0.004 197.6 +85: Time: 0.016 0.008 199.2 85: (ns/day) (hour/ns) -85: Performance: 344.639 0.070 +85: Performance: 178.052 0.135 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -197728,13 +197813,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.007 197.9 +85: Time: 0.020 0.010 198.9 85: (ns/day) (hour/ns) -85: Performance: 197.496 0.122 +85: Performance: 148.410 0.162 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -197791,13 +197876,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 197.1 +85: Time: 0.023 0.011 199.4 85: (ns/day) (hour/ns) -85: Performance: 278.817 0.086 +85: Performance: 129.211 0.186 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 85: @@ -197854,13 +197939,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 198.5 +85: Time: 0.018 0.009 199.2 85: (ns/day) (hour/ns) -85: Performance: 287.905 0.083 +85: Performance: 158.856 0.151 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 85: @@ -197917,16 +198002,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 198.3 +85: Time: 0.025 0.013 198.9 85: (ns/day) (hour/ns) -85: Performance: 292.519 0.082 +85: Performance: 116.969 0.205 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (69 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (101 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -197981,13 +198066,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 198.6 +85: Time: 0.022 0.011 199.2 85: (ns/day) (hour/ns) -85: Performance: 251.432 0.095 +85: Performance: 134.495 0.178 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -198041,13 +198126,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 44 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.008 0.004 198.0 +85: Time: 0.013 0.007 198.8 85: (ns/day) (hour/ns) -85: Performance: 376.922 0.064 +85: Performance: 225.172 0.107 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -198103,13 +198188,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 44 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.007 0.004 197.5 +85: Time: 0.013 0.007 198.9 85: (ns/day) (hour/ns) -85: Performance: 397.432 0.060 +85: Performance: 219.598 0.109 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -198166,13 +198251,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 197.8 +85: Time: 0.020 0.010 199.2 85: (ns/day) (hour/ns) -85: Performance: 286.920 0.084 +85: Performance: 147.342 0.163 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 85: @@ -198229,13 +198314,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.006 198.4 +85: Time: 0.016 0.008 199.0 85: (ns/day) (hour/ns) -85: Performance: 258.149 0.093 +85: Performance: 186.067 0.129 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 85: @@ -198292,16 +198377,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.006 196.5 +85: Time: 0.021 0.011 199.2 85: (ns/day) (hour/ns) -85: Performance: 264.579 0.091 +85: Performance: 138.223 0.174 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (61 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (87 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -198348,13 +198433,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 43 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.005 197.5 +85: Time: 0.021 0.010 199.1 85: (ns/day) (hour/ns) -85: Performance: 310.154 0.077 +85: Performance: 140.452 0.171 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -198400,13 +198485,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 43 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.008 0.004 197.0 +85: Time: 0.014 0.007 198.9 85: (ns/day) (hour/ns) -85: Performance: 353.154 0.068 +85: Performance: 212.229 0.113 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -198454,13 +198539,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 43 % of the run time was spent communicating energies, +85: NOTE: 27 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.008 0.004 190.1 +85: Time: 0.020 0.010 198.8 85: (ns/day) (hour/ns) -85: Performance: 353.732 0.068 +85: Performance: 143.661 0.167 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -198509,13 +198594,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.017 0.009 194.1 +85: Time: 0.016 0.008 199.0 85: (ns/day) (hour/ns) -85: Performance: 170.829 0.140 +85: Performance: 181.213 0.132 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 85: @@ -198564,13 +198649,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 198.0 +85: Time: 0.017 0.009 198.6 85: (ns/day) (hour/ns) -85: Performance: 277.304 0.087 +85: Performance: 168.405 0.143 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 85: @@ -198619,16 +198704,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.008 0.004 197.2 +85: Time: 0.016 0.008 199.0 85: (ns/day) (hour/ns) -85: Performance: 350.024 0.069 +85: Performance: 183.942 0.130 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (66 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (93 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -198675,13 +198760,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 42 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.004 197.8 +85: Time: 0.016 0.008 199.0 85: (ns/day) (hour/ns) -85: Performance: 328.504 0.073 +85: Performance: 179.280 0.134 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -198727,13 +198812,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 43 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.008 0.004 196.8 +85: Time: 0.012 0.006 198.7 85: (ns/day) (hour/ns) -85: Performance: 364.457 0.066 +85: Performance: 235.533 0.102 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -198781,13 +198866,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.787 0.393 200.0 +85: Time: 0.011 0.006 197.6 85: (ns/day) (hour/ns) -85: Performance: 3.733 6.429 +85: Performance: 257.077 0.093 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -198840,9 +198925,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.024 0.012 198.4 +85: Time: 0.018 0.009 199.0 85: (ns/day) (hour/ns) -85: Performance: 121.999 0.197 +85: Performance: 166.085 0.145 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 85: @@ -198891,13 +198976,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.005 197.9 +85: Time: 0.019 0.010 198.9 85: (ns/day) (hour/ns) -85: Performance: 317.704 0.076 +85: Performance: 154.391 0.155 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 85: @@ -198946,16 +199031,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.005 197.0 +85: Time: 0.018 0.009 198.6 85: (ns/day) (hour/ns) -85: Performance: 317.614 0.076 +85: Performance: 164.495 0.146 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (493 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (83 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -199009,15 +199094,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 0.6%. -85: The balanceable part of the MD step is 59%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.3%. +85: Average load imbalance: 2.1%. +85: The balanceable part of the MD step is 58%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.2%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.006 196.2 +85: Time: 0.072 0.036 199.5 85: (ns/day) (hour/ns) -85: Performance: 229.800 0.104 +85: Performance: 40.925 0.586 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -199071,14 +199156,14 @@ 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 0.9%. -85: The balanceable part of the MD step is 54%, load imbalance is computed from this. +85: The balanceable part of the MD step is 57%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 0.5%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.006 195.5 +85: Time: 0.016 0.008 197.8 85: (ns/day) (hour/ns) -85: Performance: 265.634 0.090 +85: Performance: 185.507 0.129 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -199141,15 +199226,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.7%. +85: Average load imbalance: 2.3%. 85: The balanceable part of the MD step is 47%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.3%. +85: Part of the total run time spent waiting due to load imbalance: 1.1%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 196.1 +85: Time: 0.017 0.009 198.2 85: (ns/day) (hour/ns) -85: Performance: 232.682 0.103 +85: Performance: 168.670 0.142 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -199213,15 +199298,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.3%. -85: The balanceable part of the MD step is 49%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.6%. +85: Average load imbalance: 3.9%. +85: The balanceable part of the MD step is 45%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.8%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 195.2 +85: Time: 0.024 0.012 198.3 85: (ns/day) (hour/ns) -85: Performance: 213.698 0.112 +85: Performance: 122.548 0.196 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 85: @@ -199284,17 +199369,16 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 5.3%. -85: The balanceable part of the MD step is 46%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.4%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 2.5%. +85: The balanceable part of the MD step is 45%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.1%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 195.9 +85: Time: 0.024 0.012 198.5 85: (ns/day) (hour/ns) -85: Performance: 224.520 0.107 +85: Performance: 123.450 0.194 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 85: @@ -199358,18 +199442,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.3%. -85: The balanceable part of the MD step is 43%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.4%. +85: Average load imbalance: 3.5%. +85: The balanceable part of the MD step is 46%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.6%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 196.8 +85: Time: 0.025 0.013 198.1 85: (ns/day) (hour/ns) -85: Performance: 210.878 0.114 +85: Performance: 116.221 0.207 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (74 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (121 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -199431,15 +199515,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.0%. -85: The balanceable part of the MD step is 58%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.6%. +85: Average load imbalance: 1.4%. +85: The balanceable part of the MD step is 59%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.8%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 196.2 +85: Time: 0.025 0.012 198.5 85: (ns/day) (hour/ns) -85: Performance: 246.769 0.097 +85: Performance: 118.244 0.203 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -199500,15 +199584,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.2%. -85: The balanceable part of the MD step is 58%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.3%. +85: Average load imbalance: 2.4%. +85: The balanceable part of the MD step is 59%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.4%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.005 192.9 +85: Time: 0.020 0.010 198.3 85: (ns/day) (hour/ns) -85: Performance: 269.292 0.089 +85: Performance: 144.967 0.166 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -199571,15 +199655,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.8%. +85: Average load imbalance: 1.6%. 85: The balanceable part of the MD step is 51%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.4%. +85: Part of the total run time spent waiting due to load imbalance: 0.8%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.005 195.2 +85: Time: 0.021 0.010 198.1 85: (ns/day) (hour/ns) -85: Performance: 269.888 0.089 +85: Performance: 141.465 0.170 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -199643,15 +199727,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.7%. -85: The balanceable part of the MD step is 51%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.9%. +85: Average load imbalance: 2.6%. +85: The balanceable part of the MD step is 49%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.3%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.133 0.067 199.6 +85: Time: 0.030 0.015 198.6 85: (ns/day) (hour/ns) -85: Performance: 22.034 1.089 +85: Performance: 98.772 0.243 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 85: @@ -199715,15 +199799,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.0%. -85: The balanceable part of the MD step is 46%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.5%. +85: Average load imbalance: 3.5%. +85: The balanceable part of the MD step is 29%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.0%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 196.4 +85: Time: 0.030 0.015 198.8 85: (ns/day) (hour/ns) -85: Performance: 221.190 0.109 +85: Performance: 98.600 0.243 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 85: @@ -199786,20 +199870,19 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 6.4%. -85: The balanceable part of the MD step is 52%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 3.3%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 1.1%. +85: The balanceable part of the MD step is 50%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.5%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 196.8 +85: Time: 0.030 0.015 198.7 85: (ns/day) (hour/ns) -85: Performance: 290.484 0.083 +85: Performance: 96.547 0.249 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (129 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (121 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -199853,15 +199936,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.8%. +85: Average load imbalance: 1.4%. 85: The balanceable part of the MD step is 60%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.7%. +85: Part of the total run time spent waiting due to load imbalance: 0.9%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 197.0 +85: Time: 0.051 0.025 199.3 85: (ns/day) (hour/ns) -85: Performance: 246.340 0.097 +85: Performance: 57.915 0.414 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -199914,15 +199997,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.5%. -85: The balanceable part of the MD step is 55%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.0%. +85: Average load imbalance: 1.4%. +85: The balanceable part of the MD step is 58%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.8%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.008 0.004 195.6 +85: Time: 0.029 0.015 198.8 85: (ns/day) (hour/ns) -85: Performance: 339.764 0.071 +85: Performance: 100.482 0.239 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -199977,15 +200060,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.0%. -85: The balanceable part of the MD step is 55%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.6%. +85: Average load imbalance: 1.3%. +85: The balanceable part of the MD step is 50%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.7%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.005 195.8 +85: Time: 0.029 0.014 198.5 85: (ns/day) (hour/ns) -85: Performance: 317.646 0.076 +85: Performance: 102.066 0.235 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -200041,15 +200124,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.9%. -85: The balanceable part of the MD step is 46%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.9%. +85: Average load imbalance: 2.6%. +85: The balanceable part of the MD step is 50%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.3%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.006 196.5 +85: Time: 0.029 0.015 198.8 85: (ns/day) (hour/ns) -85: Performance: 261.408 0.092 +85: Performance: 100.510 0.239 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 85: @@ -200104,17 +200187,16 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 4.2%. +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 2.5%. 85: The balanceable part of the MD step is 52%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.1%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: Part of the total run time spent waiting due to load imbalance: 1.3%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 196.2 +85: Time: 0.024 0.012 198.6 85: (ns/day) (hour/ns) -85: Performance: 283.226 0.085 +85: Performance: 123.318 0.195 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 85: @@ -200170,18 +200252,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.7%. -85: The balanceable part of the MD step is 52%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.4%. +85: Average load imbalance: 2.0%. +85: The balanceable part of the MD step is 53%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.1%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.005 196.3 +85: Time: 0.033 0.017 198.8 85: (ns/day) (hour/ns) -85: Performance: 311.180 0.077 +85: Performance: 88.462 0.271 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (58 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (133 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -200229,9 +200311,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 197.0 +85: Time: 0.041 0.021 198.9 85: (ns/day) (hour/ns) -85: Performance: 295.649 0.081 +85: Performance: 71.568 0.335 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -200278,9 +200360,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.008 0.004 194.4 +85: Time: 0.022 0.011 198.3 85: (ns/day) (hour/ns) -85: Performance: 373.879 0.064 +85: Performance: 132.584 0.181 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -200337,9 +200419,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.005 196.1 +85: Time: 0.038 0.019 197.8 85: (ns/day) (hour/ns) -85: Performance: 322.646 0.074 +85: Performance: 75.498 0.318 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -200397,9 +200479,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.005 196.5 +85: Time: 0.025 0.013 196.6 85: (ns/day) (hour/ns) -85: Performance: 307.830 0.078 +85: Performance: 116.955 0.205 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 85: @@ -200457,9 +200539,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.004 195.2 +85: Time: 0.025 0.012 197.0 85: (ns/day) (hour/ns) -85: Performance: 333.122 0.072 +85: Performance: 117.977 0.203 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 85: @@ -200517,12 +200599,12 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 196.7 +85: Time: 0.041 0.021 198.3 85: (ns/day) (hour/ns) -85: Performance: 291.116 0.082 +85: Performance: 70.422 0.341 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (55 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (150 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -200578,9 +200660,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.005 196.5 +85: Time: 0.032 0.016 198.3 85: (ns/day) (hour/ns) -85: Performance: 306.429 0.078 +85: Performance: 89.718 0.268 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -200635,9 +200717,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.005 196.3 +85: Time: 0.019 0.010 197.0 85: (ns/day) (hour/ns) -85: Performance: 303.732 0.079 +85: Performance: 153.193 0.157 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -200694,9 +200776,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.008 0.004 195.9 +85: Time: 0.021 0.010 197.4 85: (ns/day) (hour/ns) -85: Performance: 343.524 0.070 +85: Performance: 140.704 0.171 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -200754,9 +200836,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.005 195.5 +85: Time: 0.025 0.013 198.0 85: (ns/day) (hour/ns) -85: Performance: 319.078 0.075 +85: Performance: 117.452 0.204 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 85: @@ -200814,9 +200896,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.005 195.6 +85: Time: 0.024 0.012 197.9 85: (ns/day) (hour/ns) -85: Performance: 312.372 0.077 +85: Performance: 121.513 0.198 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 85: @@ -200874,12 +200956,12 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 195.8 +85: Time: 0.025 0.013 197.7 85: (ns/day) (hour/ns) -85: Performance: 298.638 0.080 +85: Performance: 115.365 0.208 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (55 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (118 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -200927,9 +201009,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.005 197.2 +85: Time: 0.028 0.014 198.3 85: (ns/day) (hour/ns) -85: Performance: 271.404 0.088 +85: Performance: 104.309 0.230 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -200976,9 +201058,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.007 0.004 195.7 +85: Time: 0.020 0.010 197.5 85: (ns/day) (hour/ns) -85: Performance: 388.497 0.062 +85: Performance: 141.768 0.169 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -201027,9 +201109,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.004 195.1 +85: Time: 0.023 0.012 197.7 85: (ns/day) (hour/ns) -85: Performance: 335.143 0.072 +85: Performance: 124.361 0.193 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -201079,9 +201161,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.005 196.2 +85: Time: 0.031 0.015 198.1 85: (ns/day) (hour/ns) -85: Performance: 312.578 0.077 +85: Performance: 95.090 0.252 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 85: @@ -201131,9 +201213,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 196.7 +85: Time: 0.036 0.018 198.6 85: (ns/day) (hour/ns) -85: Performance: 280.876 0.085 +85: Performance: 81.147 0.296 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 85: @@ -201183,12 +201265,12 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.007 197.3 +85: Time: 0.028 0.014 198.2 85: (ns/day) (hour/ns) -85: Performance: 197.816 0.121 +85: Performance: 102.619 0.234 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (58 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (124 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -201236,9 +201318,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.006 197.3 +85: Time: 0.039 0.020 198.8 85: (ns/day) (hour/ns) -85: Performance: 252.789 0.095 +85: Performance: 75.321 0.319 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -201285,9 +201367,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 196.4 +85: Time: 0.029 0.015 197.6 85: (ns/day) (hour/ns) -85: Performance: 297.908 0.081 +85: Performance: 101.081 0.237 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -201344,9 +201426,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 196.1 +85: Time: 0.085 0.043 199.3 85: (ns/day) (hour/ns) -85: Performance: 299.472 0.080 +85: Performance: 34.319 0.699 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -201404,9 +201486,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 197.2 +85: Time: 0.042 0.021 198.4 85: (ns/day) (hour/ns) -85: Performance: 212.978 0.113 +85: Performance: 69.780 0.344 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 85: @@ -201464,9 +201546,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.020 0.010 198.1 +85: Time: 0.049 0.025 198.6 85: (ns/day) (hour/ns) -85: Performance: 148.550 0.162 +85: Performance: 59.415 0.404 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 85: @@ -201524,12 +201606,12 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 197.1 +85: Time: 0.033 0.017 198.0 85: (ns/day) (hour/ns) -85: Performance: 237.980 0.101 +85: Performance: 87.755 0.273 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (65 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (198 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -201587,9 +201669,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.005 197.1 +85: Time: 0.040 0.020 198.7 85: (ns/day) (hour/ns) -85: Performance: 268.711 0.089 +85: Performance: 72.933 0.329 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -201646,9 +201728,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.006 196.9 +85: Time: 0.024 0.012 197.1 85: (ns/day) (hour/ns) -85: Performance: 227.014 0.106 +85: Performance: 119.632 0.201 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -201715,9 +201797,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 195.8 +85: Time: 0.023 0.012 197.6 85: (ns/day) (hour/ns) -85: Performance: 299.421 0.080 +85: Performance: 126.913 0.189 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -201785,9 +201867,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 196.7 +85: Time: 0.027 0.013 197.4 85: (ns/day) (hour/ns) -85: Performance: 236.532 0.101 +85: Performance: 108.917 0.220 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 85: @@ -201855,9 +201937,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 196.7 +85: Time: 0.036 0.018 198.2 85: (ns/day) (hour/ns) -85: Performance: 235.582 0.102 +85: Performance: 80.068 0.300 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 85: @@ -201925,12 +202007,12 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 196.7 +85: Time: 0.022 0.011 197.6 85: (ns/day) (hour/ns) -85: Performance: 247.354 0.097 +85: Performance: 131.111 0.183 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (63 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (128 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -201978,9 +202060,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 197.1 +85: Time: 0.025 0.013 198.2 85: (ns/day) (hour/ns) -85: Performance: 279.843 0.086 +85: Performance: 114.642 0.209 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -202027,9 +202109,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 196.0 +85: Time: 0.028 0.014 197.9 85: (ns/day) (hour/ns) -85: Performance: 292.262 0.082 +85: Performance: 102.051 0.235 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -202078,9 +202160,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 195.9 +85: Time: 0.020 0.010 197.5 85: (ns/day) (hour/ns) -85: Performance: 302.138 0.079 +85: Performance: 148.670 0.161 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -202130,9 +202212,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.006 196.4 +85: Time: 0.024 0.012 198.1 85: (ns/day) (hour/ns) -85: Performance: 259.023 0.093 +85: Performance: 122.303 0.196 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 85: @@ -202182,9 +202264,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.006 197.1 +85: Time: 0.034 0.017 198.6 85: (ns/day) (hour/ns) -85: Performance: 227.039 0.106 +85: Performance: 84.584 0.284 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 85: @@ -202234,18 +202316,18 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.006 196.9 +85: Time: 0.073 0.037 199.3 85: (ns/day) (hour/ns) -85: Performance: 255.351 0.094 +85: Performance: 39.955 0.601 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (59 ms) -85: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (4300 ms total) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (145 ms) +85: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (2745 ms total) 85: 85: [----------] Global test environment tear-down -85: [==========] 25 tests from 1 test suite ran. (4331 ms total) +85: [==========] 25 tests from 1 test suite ran. (2798 ms total) 85: [ PASSED ] 25 tests. -85/92 Test #85: MdrunCoordinationCouplingTests2Ranks ...... Passed 4.35 sec +85/92 Test #85: MdrunCoordinationCouplingTests2Ranks ...... Passed 2.81 sec test 86 Start 86: MdrunCoordinationConstraintsTests1Rank @@ -202312,9 +202394,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.3 +86: Time: 0.010 0.010 99.4 86: (ns/day) (hour/ns) -86: Performance: 194.328 0.124 +86: Performance: 152.320 0.158 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -202371,9 +202453,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 98.0 +86: Time: 0.016 0.016 99.6 86: (ns/day) (hour/ns) -86: Performance: 259.689 0.092 +86: Performance: 90.062 0.266 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -202440,9 +202522,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.1 +86: Time: 0.012 0.013 99.6 86: (ns/day) (hour/ns) -86: Performance: 277.767 0.086 +86: Performance: 117.363 0.204 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -202510,9 +202592,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.004 0.004 98.5 +86: Time: 0.034 0.034 99.8 86: (ns/day) (hour/ns) -86: Performance: 330.433 0.073 +86: Performance: 42.593 0.563 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 86: @@ -202580,9 +202662,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.3 +86: Time: 0.471 0.471 100.0 86: (ns/day) (hour/ns) -86: Performance: 185.538 0.129 +86: Performance: 3.117 7.701 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 86: @@ -202650,12 +202732,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.4 +86: Time: 0.014 0.014 99.6 86: (ns/day) (hour/ns) -86: Performance: 240.940 0.100 +86: Performance: 105.723 0.227 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1747 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (2368 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -202713,9 +202795,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.5 +86: Time: 0.011 0.011 99.3 86: (ns/day) (hour/ns) -86: Performance: 174.338 0.138 +86: Performance: 133.237 0.180 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -202772,9 +202854,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.3 +86: Time: 0.007 0.007 98.9 86: (ns/day) (hour/ns) -86: Performance: 200.998 0.119 +86: Performance: 217.773 0.110 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -202833,9 +202915,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.004 0.004 99.1 +86: Time: 0.007 0.007 99.3 86: (ns/day) (hour/ns) -86: Performance: 369.850 0.065 +86: Performance: 218.748 0.110 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -202895,9 +202977,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.1 +86: Time: 0.008 0.009 99.2 86: (ns/day) (hour/ns) -86: Performance: 214.707 0.112 +86: Performance: 172.532 0.139 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 86: @@ -202957,9 +203039,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.3 +86: Time: 0.007 0.007 98.8 86: (ns/day) (hour/ns) -86: Performance: 284.712 0.084 +86: Performance: 220.336 0.109 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 86: @@ -203019,12 +203101,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 98.7 +86: Time: 0.008 0.008 99.3 86: (ns/day) (hour/ns) -86: Performance: 209.672 0.114 +86: Performance: 178.609 0.134 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1712 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1729 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -203082,9 +203164,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.054 0.054 99.8 +86: Time: 0.011 0.011 99.2 86: (ns/day) (hour/ns) -86: Performance: 27.206 0.882 +86: Performance: 128.584 0.187 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -203141,9 +203223,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.019 0.019 99.8 +86: Time: 0.006 0.006 99.2 86: (ns/day) (hour/ns) -86: Performance: 78.669 0.305 +86: Performance: 228.670 0.105 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -203202,9 +203284,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 98.6 +86: Time: 0.006 0.006 99.1 86: (ns/day) (hour/ns) -86: Performance: 279.595 0.086 +86: Performance: 264.086 0.091 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -203264,9 +203346,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.2 +86: Time: 0.008 0.008 99.3 86: (ns/day) (hour/ns) -86: Performance: 203.717 0.118 +86: Performance: 187.663 0.128 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 86: @@ -203326,9 +203408,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.4 +86: Time: 0.008 0.008 98.9 86: (ns/day) (hour/ns) -86: Performance: 257.442 0.093 +86: Performance: 187.019 0.128 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 86: @@ -203388,12 +203470,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 98.4 +86: Time: 0.007 0.007 98.6 86: (ns/day) (hour/ns) -86: Performance: 312.863 0.077 +86: Performance: 217.274 0.110 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1780 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1736 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -203447,9 +203529,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.396 0.396 100.0 +86: Time: 0.011 0.011 99.4 86: (ns/day) (hour/ns) -86: Performance: 3.710 6.469 +86: Performance: 131.862 0.182 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -203502,9 +203584,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.308 0.308 100.0 +86: Time: 0.005 0.005 98.9 86: (ns/day) (hour/ns) -86: Performance: 4.767 5.034 +86: Performance: 273.634 0.088 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -203567,9 +203649,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.004 0.004 98.8 +86: Time: 0.005 0.005 98.5 86: (ns/day) (hour/ns) -86: Performance: 372.331 0.064 +86: Performance: 294.582 0.081 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -203633,9 +203715,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.004 0.004 98.6 +86: Time: 0.007 0.007 99.2 86: (ns/day) (hour/ns) -86: Performance: 389.590 0.062 +86: Performance: 198.077 0.121 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 86: @@ -203699,9 +203781,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.4 +86: Time: 0.009 0.009 99.3 86: (ns/day) (hour/ns) -86: Performance: 188.035 0.128 +86: Performance: 163.624 0.147 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 86: @@ -203765,12 +203847,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.004 0.004 99.1 +86: Time: 0.012 0.012 99.4 86: (ns/day) (hour/ns) -86: Performance: 377.395 0.064 +86: Performance: 121.609 0.197 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (2441 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1954 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -203824,9 +203906,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.5 +86: Time: 0.011 0.011 99.2 86: (ns/day) (hour/ns) -86: Performance: 189.732 0.126 +86: Performance: 131.415 0.183 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -203879,9 +203961,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.003 0.003 97.9 +86: Time: 0.006 0.006 98.5 86: (ns/day) (hour/ns) -86: Performance: 482.427 0.050 +86: Performance: 248.141 0.097 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -203936,9 +204018,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.003 0.003 98.8 +86: Time: 0.014 0.014 99.5 86: (ns/day) (hour/ns) -86: Performance: 480.134 0.050 +86: Performance: 107.663 0.223 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -203994,9 +204076,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.2 +86: Time: 0.021 0.021 99.6 86: (ns/day) (hour/ns) -86: Performance: 301.650 0.080 +86: Performance: 70.555 0.340 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 86: @@ -204052,9 +204134,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 1.221 1.221 100.0 +86: Time: 0.066 0.066 99.9 86: (ns/day) (hour/ns) -86: Performance: 1.203 19.944 +86: Performance: 22.235 1.079 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 86: @@ -204110,12 +204192,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 1.550 1.550 100.0 +86: Time: 0.093 0.093 99.9 86: (ns/day) (hour/ns) -86: Performance: 0.948 25.325 +86: Performance: 15.827 1.516 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (4612 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1930 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -204169,9 +204251,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.708 0.708 100.0 +86: Time: 0.023 0.023 99.7 86: (ns/day) (hour/ns) -86: Performance: 2.076 11.563 +86: Performance: 63.204 0.380 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -204224,9 +204306,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.004 0.004 98.7 +86: Time: 0.017 0.017 99.6 86: (ns/day) (hour/ns) -86: Performance: 326.978 0.073 +86: Performance: 86.342 0.278 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -204281,9 +204363,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.0 +86: Time: 0.086 0.086 99.9 86: (ns/day) (hour/ns) -86: Performance: 175.561 0.137 +86: Performance: 17.067 1.406 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -204339,9 +204421,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.006 98.4 +86: Time: 0.085 0.085 99.9 86: (ns/day) (hour/ns) -86: Performance: 267.028 0.090 +86: Performance: 17.199 1.395 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 86: @@ -204397,9 +204479,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.004 0.004 98.1 +86: Time: 0.010 0.010 99.0 86: (ns/day) (hour/ns) -86: Performance: 356.289 0.067 +86: Performance: 151.915 0.158 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 86: @@ -204455,12 +204537,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.3 +86: Time: 0.008 0.008 99.1 86: (ns/day) (hour/ns) -86: Performance: 186.070 0.129 +86: Performance: 174.284 0.138 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (2451 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1955 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -204514,9 +204596,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.013 99.6 +86: Time: 0.016 0.016 99.7 86: (ns/day) (hour/ns) -86: Performance: 115.527 0.208 +86: Performance: 90.152 0.266 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -204569,9 +204651,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.1 +86: Time: 0.008 0.008 99.4 86: (ns/day) (hour/ns) -86: Performance: 307.476 0.078 +86: Performance: 186.690 0.129 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -204634,9 +204716,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.038 0.038 99.9 +86: Time: 0.010 0.011 99.4 86: (ns/day) (hour/ns) -86: Performance: 38.375 0.625 +86: Performance: 139.652 0.172 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -204700,9 +204782,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 98.9 +86: Time: 0.009 0.009 99.5 86: (ns/day) (hour/ns) -86: Performance: 259.448 0.093 +86: Performance: 154.948 0.155 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 86: @@ -204766,9 +204848,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 98.8 +86: Time: 0.008 0.008 99.2 86: (ns/day) (hour/ns) -86: Performance: 293.166 0.082 +86: Performance: 190.330 0.126 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 86: @@ -204832,12 +204914,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.004 0.004 98.2 +86: Time: 0.008 0.008 99.4 86: (ns/day) (hour/ns) -86: Performance: 348.233 0.069 +86: Performance: 182.223 0.132 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1737 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1758 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -204891,9 +204973,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.4 +86: Time: 0.012 0.012 99.4 86: (ns/day) (hour/ns) -86: Performance: 166.345 0.144 +86: Performance: 120.813 0.199 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -204946,9 +205028,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.1 +86: Time: 0.008 0.008 99.3 86: (ns/day) (hour/ns) -86: Performance: 277.679 0.086 +86: Performance: 189.173 0.127 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -205003,9 +205085,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.3 +86: Time: 0.009 0.009 99.4 86: (ns/day) (hour/ns) -86: Performance: 223.356 0.107 +86: Performance: 170.900 0.140 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -205061,9 +205143,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.2 +86: Time: 0.009 0.009 99.4 86: (ns/day) (hour/ns) -86: Performance: 231.767 0.104 +86: Performance: 163.125 0.147 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 86: @@ -205119,9 +205201,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.2 +86: Time: 0.013 0.013 99.5 86: (ns/day) (hour/ns) -86: Performance: 198.415 0.121 +86: Performance: 115.910 0.207 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 86: @@ -205177,12 +205259,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.033 0.034 99.9 +86: Time: 0.012 0.012 99.5 86: (ns/day) (hour/ns) -86: Performance: 43.841 0.547 +86: Performance: 127.028 0.189 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1744 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1732 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -205236,9 +205318,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.025 0.025 99.8 +86: Time: 0.011 0.011 99.6 86: (ns/day) (hour/ns) -86: Performance: 58.059 0.413 +86: Performance: 130.411 0.184 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -205291,9 +205373,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.030 0.030 99.8 +86: Time: 0.007 0.007 99.1 86: (ns/day) (hour/ns) -86: Performance: 49.031 0.489 +86: Performance: 214.274 0.112 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -205348,9 +205430,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.031 0.031 99.9 +86: Time: 0.006 0.006 99.3 86: (ns/day) (hour/ns) -86: Performance: 47.660 0.504 +86: Performance: 263.882 0.091 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -205406,9 +205488,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.010 99.7 +86: Time: 0.008 0.008 99.5 86: (ns/day) (hour/ns) -86: Performance: 144.148 0.166 +86: Performance: 178.521 0.134 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 86: @@ -205464,9 +205546,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.185 0.185 100.0 +86: Time: 0.009 0.009 99.3 86: (ns/day) (hour/ns) -86: Performance: 7.929 3.027 +86: Performance: 160.182 0.150 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 86: @@ -205522,12 +205604,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.132 0.132 99.9 +86: Time: 0.447 0.447 100.0 86: (ns/day) (hour/ns) -86: Performance: 11.106 2.161 +86: Performance: 3.287 7.302 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (2136 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (2306 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -205585,9 +205667,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.240 0.240 100.0 +86: Time: 0.067 0.067 99.9 86: (ns/day) (hour/ns) -86: Performance: 6.115 3.925 +86: Performance: 21.953 1.093 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -205644,9 +205726,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.079 0.079 100.0 +86: Time: 0.014 0.014 99.6 86: (ns/day) (hour/ns) -86: Performance: 18.594 1.291 +86: Performance: 103.505 0.232 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -205713,9 +205795,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.7 +86: Time: 0.008 0.008 99.4 86: (ns/day) (hour/ns) -86: Performance: 207.232 0.116 +86: Performance: 187.292 0.128 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -205783,9 +205865,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.025 0.025 99.8 +86: Time: 0.010 0.010 99.4 86: (ns/day) (hour/ns) -86: Performance: 58.434 0.411 +86: Performance: 153.654 0.156 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 86: @@ -205853,9 +205935,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.021 0.021 99.8 +86: Time: 0.040 0.040 99.9 86: (ns/day) (hour/ns) -86: Performance: 70.946 0.338 +86: Performance: 36.694 0.654 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 86: @@ -205923,12 +206005,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.018 0.018 99.8 +86: Time: 0.010 0.010 99.5 86: (ns/day) (hour/ns) -86: Performance: 80.415 0.298 +86: Performance: 144.351 0.166 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (2055 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1870 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -205986,9 +206068,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.6 +86: Time: 0.016 0.016 99.6 86: (ns/day) (hour/ns) -86: Performance: 182.542 0.131 +86: Performance: 91.035 0.264 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -206045,9 +206127,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.1 +86: Time: 0.009 0.009 99.5 86: (ns/day) (hour/ns) -86: Performance: 299.072 0.080 +86: Performance: 168.451 0.142 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -206106,9 +206188,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.004 0.004 99.3 +86: Time: 0.008 0.008 99.3 86: (ns/day) (hour/ns) -86: Performance: 344.822 0.070 +86: Performance: 188.981 0.127 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -206168,9 +206250,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.083 0.083 99.9 +86: Time: 0.009 0.009 99.4 86: (ns/day) (hour/ns) -86: Performance: 17.737 1.353 +86: Performance: 156.036 0.154 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 86: @@ -206230,9 +206312,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.056 0.056 100.0 +86: Time: 0.009 0.009 99.5 86: (ns/day) (hour/ns) -86: Performance: 26.356 0.911 +86: Performance: 159.663 0.150 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 86: @@ -206292,12 +206374,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.6 +86: Time: 1.231 1.231 100.0 86: (ns/day) (hour/ns) -86: Performance: 229.163 0.105 +86: Performance: 1.193 20.115 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1815 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (3115 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -206351,9 +206433,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.5 +86: Time: 1.142 1.142 100.0 86: (ns/day) (hour/ns) -86: Performance: 214.745 0.112 +86: Performance: 1.286 18.663 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -206406,9 +206488,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.016 0.016 99.8 +86: Time: 0.939 0.939 100.0 86: (ns/day) (hour/ns) -86: Performance: 89.147 0.269 +86: Performance: 1.564 15.348 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -206471,9 +206553,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.403 0.403 100.0 +86: Time: 0.530 0.530 100.0 86: (ns/day) (hour/ns) -86: Performance: 3.645 6.584 +86: Performance: 2.769 8.668 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -206537,9 +206619,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.277 0.277 100.0 +86: Time: 0.651 0.651 100.0 86: (ns/day) (hour/ns) -86: Performance: 5.296 4.532 +86: Performance: 2.257 10.633 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 86: @@ -206603,9 +206685,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.022 0.022 99.9 +86: Time: 0.409 0.409 100.0 86: (ns/day) (hour/ns) -86: Performance: 66.597 0.360 +86: Performance: 3.594 6.677 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 86: @@ -206669,12 +206751,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.7 +86: Time: 0.010 0.010 99.2 86: (ns/day) (hour/ns) -86: Performance: 132.909 0.181 +86: Performance: 148.581 0.162 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (2567 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (5949 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -206728,9 +206810,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.014 0.014 99.8 +86: Time: 0.016 0.016 99.5 86: (ns/day) (hour/ns) -86: Performance: 102.407 0.234 +86: Performance: 94.012 0.255 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -206783,9 +206865,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.004 0.004 99.3 +86: Time: 0.014 0.014 99.5 86: (ns/day) (hour/ns) -86: Performance: 333.131 0.072 +86: Performance: 107.906 0.222 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -206840,9 +206922,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.004 0.005 98.7 +86: Time: 0.008 0.008 99.2 86: (ns/day) (hour/ns) -86: Performance: 326.078 0.074 +86: Performance: 178.129 0.135 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -206898,9 +206980,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.6 +86: Time: 0.011 0.011 99.3 86: (ns/day) (hour/ns) -86: Performance: 221.174 0.109 +86: Performance: 132.726 0.181 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 86: @@ -206956,9 +207038,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.155 0.155 100.0 +86: Time: 0.011 0.012 99.4 86: (ns/day) (hour/ns) -86: Performance: 9.468 2.535 +86: Performance: 127.694 0.188 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 86: @@ -207014,18 +207096,18 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.4 +86: Time: 0.011 0.011 99.5 86: (ns/day) (hour/ns) -86: Performance: 296.867 0.081 +86: Performance: 128.127 0.187 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (2058 ms) -86: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (28861 ms total) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1778 ms) +86: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (30186 ms total) 86: 86: [----------] Global test environment tear-down -86: [==========] 13 tests from 1 test suite ran. (28902 ms total) +86: [==========] 13 tests from 1 test suite ran. (30258 ms total) 86: [ PASSED ] 13 tests. -86/92 Test #86: MdrunCoordinationConstraintsTests1Rank .... Passed 28.92 sec +86/92 Test #86: MdrunCoordinationConstraintsTests1Rank .... Passed 30.27 sec test 87 Start 87: MdrunCoordinationConstraintsTests2Ranks @@ -207097,18 +207179,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.3%. -87: The balanceable part of the MD step is 47%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.1%. +87: Average load imbalance: 2.8%. +87: The balanceable part of the MD step is 53%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.5%. 87: 87: -87: NOTE: 40 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.010 0.005 197.0 +87: Time: 0.165 0.083 199.8 87: (ns/day) (hour/ns) -87: Performance: 300.451 0.080 +87: Performance: 17.736 1.353 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -207170,18 +207252,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.6%. -87: The balanceable part of the MD step is 43%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.5%. +87: Average load imbalance: 1.7%. +87: The balanceable part of the MD step is 45%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.8%. 87: 87: -87: NOTE: 40 % of the run time was spent communicating energies, +87: NOTE: 43 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.008 0.004 196.1 +87: Time: 0.011 0.006 196.8 87: (ns/day) (hour/ns) -87: Performance: 341.345 0.070 +87: Performance: 253.007 0.095 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -207253,18 +207335,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.5%. +87: Average load imbalance: 2.1%. 87: The balanceable part of the MD step is 37%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.0%. +87: Part of the total run time spent waiting due to load imbalance: 0.8%. 87: 87: -87: NOTE: 42 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.008 0.004 196.3 +87: Time: 0.015 0.007 197.6 87: (ns/day) (hour/ns) -87: Performance: 355.836 0.067 +87: Performance: 199.660 0.120 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -207337,18 +207419,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.2%. -87: The balanceable part of the MD step is 33%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.4%. +87: Average load imbalance: 1.5%. +87: The balanceable part of the MD step is 36%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.5%. 87: 87: -87: NOTE: 41 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.008 0.004 196.5 +87: Time: 0.066 0.033 199.5 87: (ns/day) (hour/ns) -87: Performance: 352.356 0.068 +87: Performance: 44.260 0.542 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 87: @@ -207421,18 +207503,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.2%. -87: The balanceable part of the MD step is 36%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.1%. +87: Average load imbalance: 1.8%. +87: The balanceable part of the MD step is 35%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 197.4 +87: Time: 0.023 0.012 198.5 87: (ns/day) (hour/ns) -87: Performance: 232.072 0.103 +87: Performance: 125.721 0.191 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 87: @@ -207505,21 +207587,21 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 4.3%. -87: The balanceable part of the MD step is 37%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.6%. +87: Average load imbalance: 1.6%. +87: The balanceable part of the MD step is 36%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.010 0.005 198.0 +87: Time: 0.036 0.018 199.2 87: (ns/day) (hour/ns) -87: Performance: 280.722 0.085 +87: Performance: 81.334 0.295 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1750 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1963 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -207582,18 +207664,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.5%. -87: The balanceable part of the MD step is 53%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.8%. +87: Average load imbalance: 2.0%. +87: The balanceable part of the MD step is 52%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.1%. 87: 87: -87: NOTE: 50 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.891 0.445 200.0 +87: Time: 0.024 0.012 198.8 87: (ns/day) (hour/ns) -87: Performance: 3.297 7.279 +87: Performance: 122.700 0.196 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -207655,18 +207737,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.1%. +87: Average load imbalance: 0.8%. 87: The balanceable part of the MD step is 45%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.5%. +87: Part of the total run time spent waiting due to load imbalance: 0.4%. 87: 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.025 0.012 198.8 +87: Time: 0.017 0.009 198.0 87: (ns/day) (hour/ns) -87: Performance: 118.948 0.202 +87: Performance: 172.319 0.139 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -207730,18 +207812,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.4%. -87: The balanceable part of the MD step is 40%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.9%. +87: Average load imbalance: 1.8%. +87: The balanceable part of the MD step is 41%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.7%. 87: 87: -87: NOTE: 41 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.008 0.004 195.3 +87: Time: 0.028 0.014 198.9 87: (ns/day) (hour/ns) -87: Performance: 342.722 0.070 +87: Performance: 105.047 0.228 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -207806,18 +207888,18 @@ 87: 87: Dynamic load balancing report: 87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 7.6%. -87: The balanceable part of the MD step is 38%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 2.9%. +87: Average load imbalance: 4.9%. +87: The balanceable part of the MD step is 43%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 2.1%. 87: 87: -87: NOTE: 42 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.008 0.004 196.2 +87: Time: 0.018 0.009 198.4 87: (ns/day) (hour/ns) -87: Performance: 340.054 0.071 +87: Performance: 158.870 0.151 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 87: @@ -207882,18 +207964,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.6%. -87: The balanceable part of the MD step is 41%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.7%. +87: Average load imbalance: 3.3%. +87: The balanceable part of the MD step is 38%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.3%. 87: 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 50 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.020 0.010 197.5 +87: Time: 0.387 0.193 199.9 87: (ns/day) (hour/ns) -87: Performance: 146.254 0.164 +87: Performance: 7.597 3.159 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 87: @@ -207958,21 +208040,21 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.9%. -87: The balanceable part of the MD step is 36%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.7%. +87: Average load imbalance: 4.2%. +87: The balanceable part of the MD step is 41%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.7%. 87: 87: -87: NOTE: 42 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.010 0.005 196.9 +87: Time: 0.016 0.008 197.8 87: (ns/day) (hour/ns) -87: Performance: 294.730 0.081 +87: Performance: 186.022 0.129 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (2461 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (2072 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -208035,18 +208117,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.6%. -87: The balanceable part of the MD step is 56%, load imbalance is computed from this. +87: Average load imbalance: 1.8%. +87: The balanceable part of the MD step is 49%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.9%. 87: 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.017 0.009 197.9 +87: Time: 0.025 0.012 197.9 87: (ns/day) (hour/ns) -87: Performance: 169.681 0.141 +87: Performance: 117.771 0.204 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -208108,18 +208190,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.3%. -87: The balanceable part of the MD step is 46%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.1%. +87: Average load imbalance: 2.1%. +87: The balanceable part of the MD step is 49%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: 87: NOTE: 43 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 197.2 +87: Time: 0.011 0.005 197.3 87: (ns/day) (hour/ns) -87: Performance: 250.085 0.096 +87: Performance: 271.022 0.089 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -208182,19 +208264,19 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 5.6%. -87: The balanceable part of the MD step is 38%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 2.1%. +87: DLB was off during the run due to low measured imbalance. +87: Average load imbalance: 1.5%. +87: The balanceable part of the MD step is 40%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: -87: NOTE: 43 % of the run time was spent communicating energies, +87: NOTE: 44 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.006 196.6 +87: Time: 0.012 0.006 196.4 87: (ns/day) (hour/ns) -87: Performance: 258.376 0.093 +87: Performance: 241.171 0.100 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -208259,18 +208341,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.5%. -87: The balanceable part of the MD step is 34%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.8%. +87: Average load imbalance: 2.4%. +87: The balanceable part of the MD step is 37%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.9%. 87: 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 198.0 +87: Time: 0.034 0.017 198.8 87: (ns/day) (hour/ns) -87: Performance: 244.487 0.098 +87: Performance: 85.078 0.282 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 87: @@ -208335,18 +208417,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.5%. -87: The balanceable part of the MD step is 41%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.4%. +87: Average load imbalance: 2.0%. +87: The balanceable part of the MD step is 42%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.9%. 87: 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 197.2 +87: Time: 0.052 0.026 199.3 87: (ns/day) (hour/ns) -87: Performance: 247.931 0.097 +87: Performance: 55.964 0.429 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 87: @@ -208411,21 +208493,21 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.7%. +87: Average load imbalance: 1.8%. 87: The balanceable part of the MD step is 40%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.1%. +87: Part of the total run time spent waiting due to load imbalance: 0.7%. 87: 87: -87: NOTE: 43 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.009 0.005 196.9 +87: Time: 0.071 0.035 199.4 87: (ns/day) (hour/ns) -87: Performance: 308.554 0.078 +87: Performance: 41.490 0.578 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1861 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1868 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -208482,9 +208564,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 198.7 +87: Time: 0.249 0.125 199.8 87: (ns/day) (hour/ns) -87: Performance: 185.108 0.130 +87: Performance: 11.792 2.035 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -208540,9 +208622,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.008 0.004 197.1 +87: Time: 0.028 0.014 198.4 87: (ns/day) (hour/ns) -87: Performance: 353.580 0.068 +87: Performance: 102.794 0.233 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -208608,9 +208690,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.008 0.004 197.3 +87: Time: 0.012 0.006 197.0 87: (ns/day) (hour/ns) -87: Performance: 374.629 0.064 +87: Performance: 239.889 0.100 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -208677,9 +208759,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.006 197.9 +87: Time: 0.015 0.008 197.8 87: (ns/day) (hour/ns) -87: Performance: 265.109 0.091 +87: Performance: 187.534 0.128 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 87: @@ -208746,9 +208828,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 198.4 +87: Time: 0.015 0.008 196.7 87: (ns/day) (hour/ns) -87: Performance: 206.475 0.116 +87: Performance: 187.394 0.128 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 87: @@ -208815,12 +208897,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.040 0.520 200.0 +87: Time: 0.013 0.007 196.4 87: (ns/day) (hour/ns) -87: Performance: 2.825 8.496 +87: Performance: 219.653 0.109 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (2326 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1961 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -208877,9 +208959,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 2.210 1.105 200.0 +87: Time: 0.025 0.012 198.5 87: (ns/day) (hour/ns) -87: Performance: 1.329 18.060 +87: Performance: 118.611 0.202 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -208935,9 +209017,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.473 0.736 200.0 +87: Time: 0.015 0.007 197.9 87: (ns/day) (hour/ns) -87: Performance: 1.995 12.032 +87: Performance: 199.685 0.120 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -208995,9 +209077,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.266 0.633 200.0 +87: Time: 0.013 0.007 196.6 87: (ns/day) (hour/ns) -87: Performance: 2.320 10.347 +87: Performance: 216.059 0.111 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -209056,9 +209138,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.197 0.599 200.0 +87: Time: 0.014 0.007 197.4 87: (ns/day) (hour/ns) -87: Performance: 2.454 9.781 +87: Performance: 209.306 0.115 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 87: @@ -209117,9 +209199,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.009 0.004 195.9 +87: Time: 0.015 0.008 198.2 87: (ns/day) (hour/ns) -87: Performance: 335.490 0.072 +87: Performance: 190.556 0.126 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 87: @@ -209178,12 +209260,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.009 0.005 196.3 +87: Time: 0.017 0.009 197.6 87: (ns/day) (hour/ns) -87: Performance: 310.819 0.077 +87: Performance: 169.078 0.142 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (5314 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1825 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -209240,9 +209322,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 198.3 +87: Time: 0.018 0.009 197.5 87: (ns/day) (hour/ns) -87: Performance: 238.519 0.101 +87: Performance: 163.671 0.147 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -209298,9 +209380,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.009 0.005 196.7 +87: Time: 0.012 0.006 196.3 87: (ns/day) (hour/ns) -87: Performance: 311.566 0.077 +87: Performance: 242.138 0.099 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -209358,9 +209440,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.007 0.004 195.4 +87: Time: 0.015 0.008 197.2 87: (ns/day) (hour/ns) -87: Performance: 405.729 0.059 +87: Performance: 193.525 0.124 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -209419,9 +209501,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.129 0.065 199.6 +87: Time: 0.016 0.008 197.4 87: (ns/day) (hour/ns) -87: Performance: 22.759 1.055 +87: Performance: 181.683 0.132 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 87: @@ -209480,9 +209562,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.007 197.3 +87: Time: 0.042 0.021 199.2 87: (ns/day) (hour/ns) -87: Performance: 196.372 0.122 +87: Performance: 69.763 0.344 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 87: @@ -209541,12 +209623,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.017 0.009 198.1 +87: Time: 0.039 0.019 199.1 87: (ns/day) (hour/ns) -87: Performance: 168.168 0.143 +87: Performance: 75.738 0.317 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1930 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1868 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -209603,9 +209685,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.008 198.6 +87: Time: 0.044 0.022 199.1 87: (ns/day) (hour/ns) -87: Performance: 193.504 0.124 +87: Performance: 66.163 0.363 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -209661,9 +209743,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.009 0.005 197.9 +87: Time: 0.012 0.006 196.4 87: (ns/day) (hour/ns) -87: Performance: 307.599 0.078 +87: Performance: 246.493 0.097 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -209729,9 +209811,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.008 198.7 +87: Time: 0.011 0.006 197.0 87: (ns/day) (hour/ns) -87: Performance: 191.555 0.125 +87: Performance: 263.515 0.091 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -209798,9 +209880,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.017 0.509 199.9 +87: Time: 0.019 0.009 198.2 87: (ns/day) (hour/ns) -87: Performance: 2.887 8.314 +87: Performance: 155.263 0.155 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 87: @@ -209867,9 +209949,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.853 0.926 200.0 +87: Time: 0.020 0.010 198.5 87: (ns/day) (hour/ns) -87: Performance: 1.586 15.137 +87: Performance: 148.733 0.161 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 87: @@ -209936,12 +210018,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.647 0.823 200.0 +87: Time: 0.021 0.011 198.7 87: (ns/day) (hour/ns) -87: Performance: 1.784 13.455 +87: Performance: 136.580 0.176 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (4799 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (2353 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -209998,9 +210080,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.434 0.717 200.0 +87: Time: 0.025 0.012 198.5 87: (ns/day) (hour/ns) -87: Performance: 2.049 11.714 +87: Performance: 117.571 0.204 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -210056,9 +210138,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.924 0.962 200.0 +87: Time: 0.012 0.006 197.1 87: (ns/day) (hour/ns) -87: Performance: 1.527 15.722 +87: Performance: 233.382 0.103 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -210116,9 +210198,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.009 0.004 195.7 +87: Time: 0.021 0.011 198.3 87: (ns/day) (hour/ns) -87: Performance: 326.553 0.073 +87: Performance: 137.630 0.174 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -210177,9 +210259,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 197.7 +87: Time: 0.015 0.008 197.7 87: (ns/day) (hour/ns) -87: Performance: 204.742 0.117 +87: Performance: 193.456 0.124 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 87: @@ -210238,9 +210320,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.135 0.068 199.7 +87: Time: 0.018 0.009 198.0 87: (ns/day) (hour/ns) -87: Performance: 21.689 1.107 +87: Performance: 164.605 0.146 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 87: @@ -210299,12 +210381,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.010 0.005 196.4 +87: Time: 0.020 0.010 198.0 87: (ns/day) (hour/ns) -87: Performance: 280.512 0.086 +87: Performance: 146.803 0.163 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (4101 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1845 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -210361,9 +210443,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.018 0.009 198.0 +87: Time: 0.020 0.010 198.1 87: (ns/day) (hour/ns) -87: Performance: 158.382 0.152 +87: Performance: 142.750 0.168 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -210419,9 +210501,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.010 0.005 197.0 +87: Time: 0.019 0.010 198.3 87: (ns/day) (hour/ns) -87: Performance: 278.956 0.086 +87: Performance: 153.072 0.157 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -210479,9 +210561,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.870 0.435 200.0 +87: Time: 0.013 0.006 197.2 87: (ns/day) (hour/ns) -87: Performance: 3.375 7.111 +87: Performance: 227.689 0.105 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -210540,9 +210622,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.633 0.816 200.0 +87: Time: 0.017 0.008 198.3 87: (ns/day) (hour/ns) -87: Performance: 1.799 13.341 +87: Performance: 176.181 0.136 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 87: @@ -210601,9 +210683,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.037 0.019 199.0 +87: Time: 0.014 0.007 198.2 87: (ns/day) (hour/ns) -87: Performance: 78.868 0.304 +87: Performance: 205.168 0.117 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 87: @@ -210662,12 +210744,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.009 0.005 196.3 +87: Time: 0.020 0.010 198.2 87: (ns/day) (hour/ns) -87: Performance: 306.231 0.078 +87: Performance: 145.288 0.165 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (3564 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1813 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -210730,15 +210812,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.9%. -87: The balanceable part of the MD step is 59%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.1%. +87: Average load imbalance: 0.3%. +87: The balanceable part of the MD step is 56%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.2%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.245 0.123 199.8 +87: Time: 0.025 0.013 198.1 87: (ns/day) (hour/ns) -87: Performance: 11.976 2.004 +87: Performance: 115.487 0.208 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -210800,15 +210882,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.6%. -87: The balanceable part of the MD step is 54%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.9%. +87: Average load imbalance: 1.8%. +87: The balanceable part of the MD step is 36%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.7%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.080 0.040 199.1 +87: Time: 0.016 0.008 196.6 87: (ns/day) (hour/ns) -87: Performance: 36.465 0.658 +87: Performance: 185.997 0.129 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -210880,15 +210962,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.1%. -87: The balanceable part of the MD step is 50%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.5%. +87: Average load imbalance: 2.8%. +87: The balanceable part of the MD step is 45%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.3%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.009 0.005 194.4 +87: Time: 0.015 0.007 196.3 87: (ns/day) (hour/ns) -87: Performance: 316.528 0.076 +87: Performance: 196.862 0.122 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -210961,15 +211043,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.4%. -87: The balanceable part of the MD step is 48%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.7%. +87: Average load imbalance: 3.3%. +87: The balanceable part of the MD step is 45%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.5%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.018 0.009 194.2 +87: Time: 0.018 0.009 197.2 87: (ns/day) (hour/ns) -87: Performance: 155.292 0.155 +87: Performance: 157.770 0.152 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 87: @@ -211042,15 +211124,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.4%. -87: The balanceable part of the MD step is 46%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.7%. +87: Average load imbalance: 1.5%. +87: The balanceable part of the MD step is 41%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 196.3 +87: Time: 0.020 0.010 197.3 87: (ns/day) (hour/ns) -87: Performance: 204.057 0.118 +87: Performance: 143.401 0.167 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 87: @@ -211123,18 +211205,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.1%. +87: Average load imbalance: 3.4%. 87: The balanceable part of the MD step is 48%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.0%. +87: Part of the total run time spent waiting due to load imbalance: 1.6%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.013 0.007 195.1 +87: Time: 0.019 0.010 197.2 87: (ns/day) (hour/ns) -87: Performance: 218.140 0.110 +87: Performance: 153.079 0.157 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1897 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1821 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -211197,15 +211279,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.1%. -87: The balanceable part of the MD step is 61%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.3%. +87: Average load imbalance: 1.7%. +87: The balanceable part of the MD step is 58%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.020 0.010 196.9 +87: Time: 0.036 0.018 198.7 87: (ns/day) (hour/ns) -87: Performance: 143.723 0.167 +87: Performance: 80.552 0.298 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -211266,16 +211348,16 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.4%. -87: The balanceable part of the MD step is 57%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.8%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 4.0%. +87: The balanceable part of the MD step is 56%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 2.2%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 196.3 +87: Time: 0.017 0.009 196.8 87: (ns/day) (hour/ns) -87: Performance: 246.202 0.097 +87: Performance: 171.109 0.140 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -211338,16 +211420,16 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 4.0%. -87: The balanceable part of the MD step is 50%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 2.0%. +87: DLB was off during the run due to low measured imbalance. +87: Average load imbalance: 1.2%. +87: The balanceable part of the MD step is 53%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.009 0.005 194.9 +87: Time: 0.016 0.008 197.3 87: (ns/day) (hour/ns) -87: Performance: 313.094 0.077 +87: Performance: 181.469 0.132 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -211412,15 +211494,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.2%. -87: The balanceable part of the MD step is 52%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.6%. +87: Average load imbalance: 3.3%. +87: The balanceable part of the MD step is 49%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.6%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 196.8 +87: Time: 0.068 0.034 199.2 87: (ns/day) (hour/ns) -87: Performance: 211.367 0.114 +87: Performance: 43.047 0.558 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 87: @@ -211491,9 +211573,9 @@ 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 197.6 +87: Time: 0.019 0.010 196.8 87: (ns/day) (hour/ns) -87: Performance: 207.627 0.116 +87: Performance: 154.129 0.156 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 87: @@ -211558,18 +211640,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.2%. -87: The balanceable part of the MD step is 51%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.1%. +87: Average load imbalance: 1.6%. +87: The balanceable part of the MD step is 49%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.8%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.021 0.010 198.2 +87: Time: 0.019 0.010 196.8 87: (ns/day) (hour/ns) -87: Performance: 141.714 0.169 +87: Performance: 154.411 0.155 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1767 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1901 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -211626,9 +211708,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.013 0.007 197.5 +87: Time: 0.020 0.010 197.6 87: (ns/day) (hour/ns) -87: Performance: 216.131 0.111 +87: Performance: 142.511 0.168 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -211684,9 +211766,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 192.5 +87: Time: 0.015 0.007 196.6 87: (ns/day) (hour/ns) -87: Performance: 232.554 0.103 +87: Performance: 197.972 0.121 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -211752,9 +211834,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.010 0.005 194.1 +87: Time: 0.016 0.008 197.0 87: (ns/day) (hour/ns) -87: Performance: 296.775 0.081 +87: Performance: 182.450 0.132 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -211821,9 +211903,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.017 0.009 185.0 +87: Time: 0.019 0.010 196.8 87: (ns/day) (hour/ns) -87: Performance: 164.027 0.146 +87: Performance: 149.302 0.161 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 87: @@ -211890,9 +211972,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.007 196.7 +87: Time: 0.020 0.010 196.8 87: (ns/day) (hour/ns) -87: Performance: 197.041 0.122 +87: Performance: 147.400 0.163 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 87: @@ -211959,12 +212041,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.022 0.011 197.8 +87: Time: 0.017 0.009 196.7 87: (ns/day) (hour/ns) -87: Performance: 134.580 0.178 +87: Performance: 167.460 0.143 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1763 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1829 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -212021,9 +212103,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.008 196.7 +87: Time: 0.033 0.017 198.5 87: (ns/day) (hour/ns) -87: Performance: 193.775 0.124 +87: Performance: 87.459 0.274 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -212079,9 +212161,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.961 0.981 200.0 +87: Time: 0.015 0.007 197.3 87: (ns/day) (hour/ns) -87: Performance: 1.498 16.024 +87: Performance: 196.482 0.122 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -212139,9 +212221,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 2.406 1.203 200.0 +87: Time: 2.962 1.481 200.0 87: (ns/day) (hour/ns) -87: Performance: 1.221 19.659 +87: Performance: 0.992 24.205 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -212200,9 +212282,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.013 0.007 192.6 +87: Time: 0.017 0.009 196.7 87: (ns/day) (hour/ns) -87: Performance: 225.795 0.106 +87: Performance: 166.665 0.144 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 87: @@ -212261,9 +212343,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 195.5 +87: Time: 0.020 0.010 197.0 87: (ns/day) (hour/ns) -87: Performance: 237.778 0.101 +87: Performance: 146.416 0.164 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 87: @@ -212322,18 +212404,18 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 195.5 +87: Time: 0.022 0.011 197.4 87: (ns/day) (hour/ns) -87: Performance: 241.924 0.099 +87: Performance: 130.354 0.184 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (4219 ms) -87: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (37759 ms total) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (3502 ms) +87: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (26626 ms total) 87: 87: [----------] Global test environment tear-down -87: [==========] 13 tests from 1 test suite ran. (37785 ms total) +87: [==========] 13 tests from 1 test suite ran. (26681 ms total) 87: [ PASSED ] 13 tests. -87/92 Test #87: MdrunCoordinationConstraintsTests2Ranks ... Passed 37.80 sec +87/92 Test #87: MdrunCoordinationConstraintsTests2Ranks ... Passed 26.70 sec test 88 Start 88: MdrunFEPTests @@ -212401,9 +212483,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.029 0.014 199.2 +88: Time: 0.029 0.015 199.3 88: (ns/day) (hour/ns) -88: Performance: 101.321 0.237 +88: Performance: 101.146 0.237 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_ContinuationPreservesExpandedEnsembleState.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 88: Overriding nsteps with value passed on the command line: 8 steps, 0.008 ps @@ -212424,10 +212506,10 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.018 0.009 198.7 +88: Time: 0.027 0.014 197.8 88: (ns/day) (hour/ns) -88: Performance: 84.670 0.283 -88: [ OK ] ExpandedEnsembleTest.ContinuationPreservesExpandedEnsembleState (57 ms) +88: Performance: 56.684 0.423 +88: [ OK ] ExpandedEnsembleTest.ContinuationPreservesExpandedEnsembleState (63 ms) 88: [ RUN ] ExpandedEnsembleTest.WeightEquilibrationReported 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_WeightEquilibrationReported_input.mdp]: @@ -212486,11 +212568,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.016 0.008 199.2 +88: Time: 0.021 0.011 199.1 88: (ns/day) (hour/ns) -88: Performance: 21.530 1.115 -88: [ OK ] ExpandedEnsembleTest.WeightEquilibrationReported (26 ms) -88: [----------] 2 tests from ExpandedEnsembleTest (83 ms total) +88: Performance: 16.380 1.465 +88: [ OK ] ExpandedEnsembleTest.WeightEquilibrationReported (28 ms) +88: [----------] 2 tests from ExpandedEnsembleTest (92 ms total) 88: 88: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_d @@ -212538,7 +212620,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to 1572730875 +88: Setting the LD random seed to -1812730244 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: @@ -212579,13 +212661,13 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.075 0.038 199.6 +88: Time: 0.080 0.040 199.6 88: (ns/day) (hour/ns) -88: Performance: 48.039 0.500 +88: Performance: 45.180 0.531 88: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 trr version: GMX_trn_file (double precision) 88: -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_d (251 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_d (252 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_d 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/grompp.mdp, line 148]: @@ -212631,7 +212713,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -4285377 +88: Setting the LD random seed to 1977978862 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: @@ -212672,12 +212754,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.071 0.036 199.6 +88: Time: 0.078 0.039 199.6 88: (ns/day) (hour/ns) -88: Performance: 50.755 0.473 +88: Performance: 46.607 0.515 88: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_d (126 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_d (130 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_d 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/grompp.mdp, line 147]: @@ -212731,7 +212813,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -281074807 +88: Setting the LD random seed to 1069350271 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: @@ -212772,12 +212854,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.049 0.025 199.4 +88: Time: 0.058 0.029 199.4 88: (ns/day) (hour/ns) -88: Performance: 73.670 0.326 +88: Performance: 62.509 0.384 88: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_d (115 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_d (120 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_d 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-net-charge/grompp.mdp, line 147]: @@ -212816,7 +212898,7 @@ 88: neutralize your system with counter ions, possibly in combination with a 88: physiological salt concentration. 88: -88: Setting the LD random seed to -272630884 +88: Setting the LD random seed to 1739063275 88: 88: Generated 171 of the 171 non-bonded parameter combinations 88: @@ -212903,12 +212985,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.062 0.031 199.5 +88: Time: 0.067 0.033 199.5 88: (ns/day) (hour/ns) -88: Performance: 58.068 0.413 +88: Performance: 54.362 0.441 88: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_net_charge_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_d (214 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_d (209 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_d 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-decouple-counter-charge/grompp.mdp, line 147]: @@ -212947,7 +213029,7 @@ 88: neutralize your system with counter ions, possibly in combination with a 88: physiological salt concentration. 88: -88: Setting the LD random seed to -145361345 +88: Setting the LD random seed to -1075445937 88: 88: Generated 190 of the 190 non-bonded parameter combinations 88: @@ -213038,12 +213120,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.059 0.029 199.5 +88: Time: 0.065 0.033 199.5 88: (ns/day) (hour/ns) -88: Performance: 61.824 0.388 +88: Performance: 55.625 0.431 88: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_decouple_counter_charge_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_d (50 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_d (52 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_d 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/freeenergy/expanded/grompp.mdp, line 171]: @@ -213094,7 +213176,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 100 steps, 0.1 ps. -88: Setting the LD random seed to -1208532999 +88: Setting the LD random seed to -570444002 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: @@ -213135,11 +213217,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.320 0.160 199.9 +88: Time: 0.307 0.154 199.9 88: (ns/day) (hour/ns) -88: Performance: 54.574 0.440 +88: Performance: 56.788 0.423 88: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_d_energy.edr as double precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_d (252 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_d (245 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_d 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/freeenergy/relative/grompp.mdp]: @@ -213240,7 +213322,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -268572226 +88: Setting the LD random seed to 2147364351 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -213279,12 +213361,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.121 0.061 199.7 +88: Time: 0.124 0.062 199.6 88: (ns/day) (hour/ns) -88: Performance: 29.910 0.802 +88: Performance: 29.247 0.821 88: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_d (152 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_d (151 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_d 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/freeenergy/relative-position-restraints/grompp.mdp]: @@ -213391,7 +213473,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -335618049 +88: Setting the LD random seed to -1242841089 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -213430,12 +213512,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.146 0.073 199.8 +88: Time: 0.124 0.062 199.7 88: (ns/day) (hour/ns) -88: Performance: 24.764 0.969 +88: Performance: 29.290 0.819 88: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_d (169 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_d (153 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_d 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/freeenergy/restraints/grompp.mdp]: @@ -213476,7 +213558,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -270762001 +88: Setting the LD random seed to -2335205 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -213515,12 +213597,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.035 0.017 199.1 +88: Time: 0.041 0.021 199.2 88: (ns/day) (hour/ns) -88: Performance: 103.819 0.231 +88: Performance: 87.819 0.273 88: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_d (107 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_d (108 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_d 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/freeenergy/simtemp/grompp.mdp]: @@ -213559,12 +213641,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.033 0.017 199.0 +88: Time: 0.023 0.012 198.3 88: (ns/day) (hour/ns) -88: Performance: 109.340 0.219 +88: Performance: 156.791 0.153 88: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: Setting the LD random seed to 2009054207 +88: Setting the LD random seed to -1157759639 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -213599,7 +213681,7 @@ 88: Estimate for the relative computational load of the PME mesh part: 0.86 88: 88: This run will generate roughly 0 Mb of data -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_d (109 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_d (99 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_d 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/freeenergy/transformAtoB/grompp.mdp]: @@ -213648,7 +213730,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -822098182 +88: Setting the LD random seed to -555756043 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -213687,12 +213769,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.092 0.046 199.7 +88: Time: 0.078 0.039 199.6 88: (ns/day) (hour/ns) -88: Performance: 39.563 0.607 +88: Performance: 46.440 0.517 88: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_d (136 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_d (129 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_d 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/freeenergy/vdwalone/grompp.mdp]: @@ -213741,7 +213823,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -622998036 +88: Setting the LD random seed to -145793225 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -213780,18 +213862,18 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.046 0.023 199.5 +88: Time: 0.050 0.025 199.5 88: (ns/day) (hour/ns) -88: Performance: 79.421 0.302 +88: Performance: 73.084 0.328 88: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_d (110 ms) -88: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (1800 ms total) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_d (113 ms) +88: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (1770 ms total) 88: 88: [----------] Global test environment tear-down -88: [==========] 14 tests from 2 test suites ran. (1929 ms total) +88: [==========] 14 tests from 2 test suites ran. (1957 ms total) 88: [ PASSED ] 14 tests. -88/92 Test #88: MdrunFEPTests ............................. Passed 1.94 sec +88/92 Test #88: MdrunFEPTests ............................. Passed 1.97 sec test 89 Start 89: MdrunPullTests @@ -213851,11 +213933,11 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.040 0.020 199.2 +89: Time: 0.048 0.024 199.5 89: (ns/day) (hour/ns) -89: Performance: 90.609 0.265 +89: Performance: 75.816 0.317 89: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0.edr as double precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (300 ms) +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (334 ms) 89: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/1 89: Generating 1-4 interactions: fudge = 0.5 89: Pull group 1 'r_1' has 3 atoms @@ -213906,11 +213988,11 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.040 0.020 199.5 +89: Time: 0.065 0.033 199.6 89: (ns/day) (hour/ns) -89: Performance: 90.318 0.266 +89: Performance: 55.316 0.434 89: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1.edr as double precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (294 ms) +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (334 ms) 89: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/2 89: Generating 1-4 interactions: fudge = 0.5 89: Pull group 1 'r_1' has 3 atoms @@ -213964,11 +214046,11 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.058 0.029 199.6 +89: Time: 0.054 0.027 199.1 89: (ns/day) (hour/ns) -89: Performance: 62.714 0.383 +89: Performance: 66.692 0.360 89: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2.edr as double precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (309 ms) +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (342 ms) 89: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/3 89: Generating 1-4 interactions: fudge = 0.5 89: Pull group 1 'r_1' has 3 atoms @@ -214021,17 +214103,17 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.092 0.046 199.7 +89: Time: 0.069 0.035 199.5 89: (ns/day) (hour/ns) -89: Performance: 39.245 0.612 +89: Performance: 52.450 0.458 89: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3.edr as double precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (319 ms) -89: [----------] 4 tests from PullTest/PullIntegrationTest (1224 ms total) +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (756 ms) +89: [----------] 4 tests from PullTest/PullIntegrationTest (1768 ms total) 89: 89: [----------] Global test environment tear-down -89: [==========] 4 tests from 1 test suite ran. (1272 ms total) +89: [==========] 4 tests from 1 test suite ran. (1804 ms total) 89: [ PASSED ] 4 tests. -89/92 Test #89: MdrunPullTests ............................ Passed 1.29 sec +89/92 Test #89: MdrunPullTests ............................ Passed 1.82 sec test 90 Start 90: MdrunRotationTests @@ -214075,7 +214157,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -1091700289 +90: Setting the LD random seed to -705691909 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214094,13 +214176,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.030 0.015 199.0 +90: Time: 0.022 0.011 198.4 90: (ns/day) (hour/ns) -90: Performance: 301.869 0.080 +90: Performance: 401.615 0.060 90: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (22 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (19 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 90: Enforced rotation: Group 0 (iso-pf) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214134,7 +214216,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -239159313 +90: Setting the LD random seed to 924630525 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214153,13 +214235,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.017 0.008 198.6 +90: Time: 0.019 0.010 198.1 90: (ns/day) (hour/ns) -90: Performance: 538.266 0.045 +90: Performance: 456.629 0.053 90: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (14 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (17 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 90: Enforced rotation: Group 0 (pm) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214193,7 +214275,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -574625441 +90: Setting the LD random seed to -5374001 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214212,13 +214294,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.016 0.008 198.6 +90: Time: 0.020 0.010 198.4 90: (ns/day) (hour/ns) -90: Performance: 564.789 0.042 +90: Performance: 444.103 0.054 90: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (14 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (17 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 90: Enforced rotation: Group 0 (pm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214252,7 +214334,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -180372105 +90: Setting the LD random seed to -319588353 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214271,13 +214353,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.015 0.008 198.5 +90: Time: 0.017 0.009 198.1 90: (ns/day) (hour/ns) -90: Performance: 581.592 0.041 +90: Performance: 513.521 0.047 90: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (13 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (15 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 90: Enforced rotation: Group 0 (rm) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214311,7 +214393,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -6554889 +90: Setting the LD random seed to 1610434555 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214330,9 +214412,9 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.019 0.010 198.5 +90: Time: 0.016 0.008 198.2 90: (ns/day) (hour/ns) -90: Performance: 462.547 0.052 +90: Performance: 558.809 0.043 90: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 @@ -214370,7 +214452,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -119603763 +90: Setting the LD random seed to -402673701 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214389,13 +214471,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.015 0.008 198.1 +90: Time: 0.019 0.009 198.1 90: (ns/day) (hour/ns) -90: Performance: 584.497 0.041 +90: Performance: 475.743 0.050 90: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (14 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (16 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 90: Enforced rotation: Group 0 (rm2) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214429,7 +214511,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -655380785 +90: Setting the LD random seed to -120148233 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214448,13 +214530,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.015 0.007 199.0 +90: Time: 0.016 0.008 198.0 90: (ns/day) (hour/ns) -90: Performance: 613.557 0.039 +90: Performance: 539.206 0.045 90: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (13 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (15 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 90: Enforced rotation: Group 0 (rm2-pf) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214488,7 +214570,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -103504385 +90: Setting the LD random seed to -339740802 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214507,13 +214589,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.015 0.007 198.4 +90: Time: 0.020 0.010 198.1 90: (ns/day) (hour/ns) -90: Performance: 603.922 0.040 +90: Performance: 450.128 0.053 90: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (13 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (17 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 90: Enforced rotation: Group 0 (flex) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214547,7 +214629,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -268457265 +90: Setting the LD random seed to 2142761471 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214566,13 +214648,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.015 0.008 198.6 +90: Time: 0.020 0.010 198.3 90: (ns/day) (hour/ns) -90: Performance: 597.507 0.040 +90: Performance: 440.521 0.054 90: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (13 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (17 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 90: Enforced rotation: Group 0 (flex-t) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214606,7 +214688,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -303038465 +90: Setting the LD random seed to -303171 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214625,13 +214707,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.016 0.008 198.6 +90: Time: 0.021 0.011 198.4 90: (ns/day) (hour/ns) -90: Performance: 544.645 0.044 +90: Performance: 427.839 0.056 90: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (14 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (17 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 90: Enforced rotation: Group 0 (flex2) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214665,7 +214747,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -688301065 +90: Setting the LD random seed to -138412547 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214684,13 +214766,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.014 0.007 198.4 +90: Time: 0.019 0.010 198.3 90: (ns/day) (hour/ns) -90: Performance: 649.530 0.037 +90: Performance: 458.295 0.052 90: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (13 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (17 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 90: Enforced rotation: Group 0 (flex2-t) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214724,7 +214806,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -1074268681 +90: Setting the LD random seed to -29365124 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214743,19 +214825,19 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.016 0.008 198.5 +90: Time: 0.021 0.010 198.3 90: (ns/day) (hour/ns) -90: Performance: 565.059 0.042 +90: Performance: 432.027 0.056 90: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (14 ms) -90: [----------] 12 tests from RotationWorks/RotationTest (178 ms total) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (17 ms) +90: [----------] 12 tests from RotationWorks/RotationTest (205 ms total) 90: 90: [----------] Global test environment tear-down -90: [==========] 12 tests from 1 test suite ran. (207 ms total) +90: [==========] 12 tests from 1 test suite ran. (244 ms total) 90: [ PASSED ] 12 tests. -90/92 Test #90: MdrunRotationTests ........................ Passed 0.22 sec +90/92 Test #90: MdrunRotationTests ........................ Passed 0.26 sec test 91 Start 91: MdrunSimulatorComparison @@ -214818,9 +214900,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.026 0.013 199.5 +91: Time: 0.025 0.013 199.2 91: (ns/day) (hour/ns) -91: Performance: 114.309 0.210 +91: Performance: 116.442 0.206 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used @@ -214838,15 +214920,15 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.014 0.007 199.0 +91: Time: 0.023 0.011 198.7 91: (ns/day) (hour/ns) -91: Performance: 213.546 0.112 +91: Performance: 128.271 0.187 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 trr version: GMX_trn_file (double precision) 91: 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/1 (29 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/1 (34 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/2 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_input.mdp]: @@ -214906,9 +214988,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.020 0.010 199.5 +91: Time: 0.028 0.014 199.3 91: (ns/day) (hour/ns) -91: Performance: 145.585 0.165 +91: Performance: 106.224 0.226 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used @@ -214926,14 +215008,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.014 0.007 198.5 +91: Time: 0.103 0.052 199.7 91: (ns/day) (hour/ns) -91: Performance: 208.030 0.115 +91: Performance: 28.395 0.845 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/2 (27 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/2 (74 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/3 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/3 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/4 @@ -214987,9 +215069,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.018 0.009 199.4 +91: Time: 0.067 0.034 199.7 91: (ns/day) (hour/ns) -91: Performance: 160.415 0.150 +91: Performance: 43.464 0.552 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_6_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -215008,14 +215090,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.011 0.006 198.8 +91: Time: 0.026 0.013 198.8 91: (ns/day) (hour/ns) -91: Performance: 266.762 0.090 +91: Performance: 111.425 0.215 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_6_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_6_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/6 (21 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/6 (55 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/7 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_input.mdp]: @@ -215071,9 +215153,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.015 0.008 199.4 +91: Time: 0.018 0.009 198.9 91: (ns/day) (hour/ns) -91: Performance: 193.998 0.124 +91: Performance: 162.789 0.147 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -215092,14 +215174,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.012 0.006 198.2 +91: Time: 0.015 0.008 197.9 91: (ns/day) (hour/ns) -91: Performance: 250.798 0.096 +91: Performance: 195.030 0.123 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/7 (20 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/7 (25 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/8 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_input.mdp]: @@ -215147,9 +215229,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.016 0.008 199.4 +91: Time: 0.020 0.010 199.1 91: (ns/day) (hour/ns) -91: Performance: 179.077 0.134 +91: Performance: 146.968 0.163 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -215168,14 +215250,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.016 0.008 198.4 +91: Time: 0.017 0.009 198.7 91: (ns/day) (hour/ns) -91: Performance: 187.446 0.128 +91: Performance: 167.612 0.143 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/8 (23 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/8 (26 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/9 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/9 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/10 @@ -215235,9 +215317,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.018 0.009 199.5 +91: Time: 0.019 0.010 198.7 91: (ns/day) (hour/ns) -91: Performance: 159.139 0.151 +91: Performance: 152.952 0.157 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_11_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -215256,14 +215338,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.015 0.008 198.5 +91: Time: 0.014 0.007 197.8 91: (ns/day) (hour/ns) -91: Performance: 190.165 0.126 +91: Performance: 208.636 0.115 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_11_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_11_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/11 (24 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/11 (25 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/12 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_input.mdp]: @@ -215325,9 +215407,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.014 0.007 199.0 +91: Time: 0.018 0.009 198.8 91: (ns/day) (hour/ns) -91: Performance: 203.313 0.118 +91: Performance: 161.627 0.148 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -215346,14 +215428,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.012 0.006 198.5 +91: Time: 0.013 0.007 197.8 91: (ns/day) (hour/ns) -91: Performance: 233.497 0.103 +91: Performance: 223.428 0.107 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/12 (21 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/12 (23 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/13 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_input.mdp]: @@ -215409,9 +215491,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.010 0.005 199.0 +91: Time: 0.024 0.012 199.2 91: (ns/day) (hour/ns) -91: Performance: 289.406 0.083 +91: Performance: 120.061 0.200 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -215430,14 +215512,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.007 0.004 198.2 +91: Time: 0.014 0.007 198.4 91: (ns/day) (hour/ns) -91: Performance: 388.607 0.062 +91: Performance: 207.246 0.116 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/13 (16 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/13 (27 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/14 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/14 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/15 @@ -215491,9 +215573,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.010 0.005 198.5 +91: Time: 0.018 0.009 198.1 91: (ns/day) (hour/ns) -91: Performance: 278.495 0.086 +91: Performance: 162.364 0.148 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_15_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -215512,14 +215594,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.008 0.004 197.3 +91: Time: 0.013 0.006 197.4 91: (ns/day) (hour/ns) -91: Performance: 342.541 0.070 +91: Performance: 228.670 0.105 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_15_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_15_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/15 (16 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/15 (23 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/16 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_input.mdp]: @@ -215567,9 +215649,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.016 0.008 199.2 +91: Time: 0.017 0.008 198.4 91: (ns/day) (hour/ns) -91: Performance: 187.161 0.128 +91: Performance: 173.401 0.138 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -215588,14 +215670,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.009 0.005 198.1 +91: Time: 0.015 0.008 198.0 91: (ns/day) (hour/ns) -91: Performance: 326.372 0.074 +91: Performance: 195.339 0.123 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/16 (19 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/16 (24 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/17 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/17 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/18 @@ -215645,9 +215727,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.012 0.006 198.8 +91: Time: 0.019 0.010 198.5 91: (ns/day) (hour/ns) -91: Performance: 248.601 0.097 +91: Performance: 152.671 0.157 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_18_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -215666,14 +215748,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.013 0.006 198.2 +91: Time: 0.014 0.007 197.6 91: (ns/day) (hour/ns) -91: Performance: 226.509 0.106 +91: Performance: 202.825 0.118 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_18_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_18_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/18 (19 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/18 (25 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/19 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_input.mdp]: @@ -215725,9 +215807,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.012 0.006 198.7 +91: Time: 0.018 0.009 198.2 91: (ns/day) (hour/ns) -91: Performance: 241.981 0.099 +91: Performance: 163.385 0.147 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -215746,14 +215828,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.011 0.005 198.3 +91: Time: 0.027 0.013 198.7 91: (ns/day) (hour/ns) -91: Performance: 274.328 0.087 +91: Performance: 109.287 0.220 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/19 (19 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/19 (31 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/20 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/20 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/21 @@ -215809,9 +215891,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.011 0.006 199.0 +91: Time: 0.019 0.010 198.6 91: (ns/day) (hour/ns) -91: Performance: 259.088 0.093 +91: Performance: 154.412 0.155 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_21_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -215830,14 +215912,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.009 0.004 197.9 +91: Time: 0.017 0.008 198.1 91: (ns/day) (hour/ns) -91: Performance: 338.420 0.071 +91: Performance: 174.913 0.137 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_21_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_21_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/21 (17 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/21 (26 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/22 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_input.mdp]: @@ -215899,9 +215981,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.012 0.006 199.1 +91: Time: 0.019 0.010 198.6 91: (ns/day) (hour/ns) -91: Performance: 236.618 0.101 +91: Performance: 153.996 0.156 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -215920,14 +216002,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.009 0.005 197.1 +91: Time: 0.015 0.008 197.5 91: (ns/day) (hour/ns) -91: Performance: 313.277 0.077 +91: Performance: 194.611 0.123 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/22 (18 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/22 (25 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/23 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_input.mdp]: @@ -215981,9 +216063,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.010 0.005 198.7 +91: Time: 0.023 0.011 199.1 91: (ns/day) (hour/ns) -91: Performance: 278.131 0.086 +91: Performance: 129.061 0.186 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -216002,14 +216084,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.010 0.005 197.5 +91: Time: 0.027 0.014 198.6 91: (ns/day) (hour/ns) -91: Performance: 288.296 0.083 +91: Performance: 107.997 0.222 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/23 (17 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/23 (33 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/24 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/24 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/25 @@ -216069,9 +216151,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.010 0.005 198.7 +91: Time: 0.018 0.009 198.9 91: (ns/day) (hour/ns) -91: Performance: 303.164 0.079 +91: Performance: 163.502 0.147 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_26_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -216090,14 +216172,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.009 0.005 197.6 +91: Time: 0.015 0.007 198.0 91: (ns/day) (hour/ns) -91: Performance: 306.223 0.078 +91: Performance: 197.880 0.121 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_26_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_26_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/26 (16 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/26 (25 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/27 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_input.mdp]: @@ -216161,9 +216243,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.010 0.005 198.6 +91: Time: 0.019 0.010 198.6 91: (ns/day) (hour/ns) -91: Performance: 287.972 0.083 +91: Performance: 152.838 0.157 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -216182,14 +216264,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.008 0.004 196.7 +91: Time: 0.014 0.007 197.8 91: (ns/day) (hour/ns) -91: Performance: 347.546 0.069 +91: Performance: 208.163 0.115 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/27 (17 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/27 (25 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/28 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_input.mdp]: @@ -216245,9 +216327,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.011 0.005 198.7 +91: Time: 0.024 0.012 199.0 91: (ns/day) (hour/ns) -91: Performance: 277.404 0.087 +91: Performance: 122.797 0.195 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -216266,14 +216348,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.008 0.004 196.7 +91: Time: 0.014 0.007 197.9 91: (ns/day) (hour/ns) -91: Performance: 354.118 0.068 +91: Performance: 207.721 0.116 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/28 (17 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/28 (27 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/29 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/29 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/30 @@ -216338,9 +216420,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.012 0.006 199.0 +91: Time: 0.019 0.009 199.1 91: (ns/day) (hour/ns) -91: Performance: 240.648 0.100 +91: Performance: 157.927 0.152 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_31_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used @@ -216358,14 +216440,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.009 0.005 196.5 +91: Time: 0.015 0.008 197.7 91: (ns/day) (hour/ns) -91: Performance: 325.441 0.074 +91: Performance: 191.686 0.125 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_31_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_31_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/31 (308 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/31 (320 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/32 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_input.mdp]: @@ -216434,9 +216516,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.019 0.010 199.3 +91: Time: 0.028 0.014 199.4 91: (ns/day) (hour/ns) -91: Performance: 154.463 0.155 +91: Performance: 103.080 0.233 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used @@ -216454,14 +216536,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.013 0.007 197.6 +91: Time: 0.018 0.009 198.0 91: (ns/day) (hour/ns) -91: Performance: 222.043 0.108 +91: Performance: 165.781 0.145 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/32 (298 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/32 (308 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/33 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/33 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/34 @@ -216524,9 +216606,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.017 0.009 199.2 +91: Time: 0.029 0.014 199.2 91: (ns/day) (hour/ns) -91: Performance: 169.755 0.141 +91: Performance: 102.403 0.234 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_36_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -216545,14 +216627,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.009 0.004 197.2 +91: Time: 0.014 0.007 197.5 91: (ns/day) (hour/ns) -91: Performance: 328.793 0.073 +91: Performance: 206.947 0.116 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_36_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_36_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/36 (296 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/36 (320 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/37 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_input.mdp]: @@ -216617,9 +216699,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.022 0.011 199.1 +91: Time: 0.027 0.013 199.1 91: (ns/day) (hour/ns) -91: Performance: 130.923 0.183 +91: Performance: 110.353 0.217 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -216638,14 +216720,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.009 0.004 197.4 +91: Time: 0.015 0.007 197.5 91: (ns/day) (hour/ns) -91: Performance: 330.699 0.073 +91: Performance: 199.902 0.120 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/37 (306 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/37 (319 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/38 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_input.mdp]: @@ -216702,9 +216784,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.019 0.010 199.3 +91: Time: 0.027 0.013 199.1 91: (ns/day) (hour/ns) -91: Performance: 152.501 0.157 +91: Performance: 110.162 0.218 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -216723,14 +216805,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.010 0.005 197.3 +91: Time: 0.013 0.007 198.1 91: (ns/day) (hour/ns) -91: Performance: 290.800 0.083 +91: Performance: 222.244 0.108 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/38 (301 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/38 (313 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/39 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/39 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/40 @@ -216799,9 +216881,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.045 0.023 199.6 +91: Time: 0.023 0.012 199.2 91: (ns/day) (hour/ns) -91: Performance: 64.538 0.372 +91: Performance: 126.725 0.189 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_41_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -216820,14 +216902,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.008 0.004 196.6 +91: Time: 0.014 0.007 198.6 91: (ns/day) (hour/ns) -91: Performance: 355.426 0.068 +91: Performance: 201.901 0.119 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_41_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_41_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/41 (314 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/41 (307 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/42 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_input.mdp]: @@ -216898,9 +216980,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.018 0.009 198.7 +91: Time: 0.038 0.019 199.4 91: (ns/day) (hour/ns) -91: Performance: 157.936 0.152 +91: Performance: 77.427 0.310 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -216919,14 +217001,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.009 0.005 197.9 +91: Time: 0.027 0.013 198.7 91: (ns/day) (hour/ns) -91: Performance: 323.204 0.074 +91: Performance: 109.159 0.220 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/42 (301 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/42 (320 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/43 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_input.mdp]: @@ -216991,9 +217073,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 1.629 0.815 200.0 +91: Time: 0.033 0.017 199.3 91: (ns/day) (hour/ns) -91: Performance: 1.803 13.312 +91: Performance: 87.577 0.274 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -217012,14 +217094,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 1.942 0.971 200.0 +91: Time: 0.015 0.008 198.6 91: (ns/day) (hour/ns) -91: Performance: 1.512 15.870 +91: Performance: 191.192 0.126 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/43 (2073 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/43 (316 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/44 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/44 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/45 @@ -217080,9 +217162,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.749 0.375 200.0 +91: Time: 0.034 0.017 199.3 91: (ns/day) (hour/ns) -91: Performance: 3.921 6.121 +91: Performance: 87.379 0.275 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_46_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -217101,14 +217183,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.009 0.005 197.7 +91: Time: 0.014 0.007 198.5 91: (ns/day) (hour/ns) -91: Performance: 307.323 0.078 +91: Performance: 203.199 0.118 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_46_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_46_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/46 (693 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/46 (317 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/47 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/47 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/48 @@ -217167,9 +217249,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.014 0.007 198.8 +91: Time: 0.027 0.014 199.2 91: (ns/day) (hour/ns) -91: Performance: 202.518 0.119 +91: Performance: 106.934 0.224 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_48_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -217188,14 +217270,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.010 0.005 198.3 +91: Time: 0.017 0.009 198.5 91: (ns/day) (hour/ns) -91: Performance: 291.681 0.082 +91: Performance: 170.018 0.141 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_48_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_48_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/48 (304 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/48 (310 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/49 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/49 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/50 @@ -217262,9 +217344,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.021 0.011 199.2 +91: Time: 0.027 0.013 199.3 91: (ns/day) (hour/ns) -91: Performance: 139.576 0.172 +91: Performance: 110.361 0.217 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_51_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -217283,14 +217365,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.009 0.004 197.5 +91: Time: 0.014 0.007 198.7 91: (ns/day) (hour/ns) -91: Performance: 328.986 0.073 +91: Performance: 213.642 0.112 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_51_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_51_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/51 (293 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/51 (311 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/52 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_input.mdp]: @@ -217361,9 +217443,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.021 0.011 198.9 +91: Time: 0.021 0.011 199.1 91: (ns/day) (hour/ns) -91: Performance: 136.829 0.175 +91: Performance: 138.059 0.174 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -217382,14 +217464,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.010 0.005 198.2 +91: Time: 0.046 0.023 199.2 91: (ns/day) (hour/ns) -91: Performance: 291.433 0.082 +91: Performance: 62.967 0.381 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/52 (379 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/52 (326 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/53 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_input.mdp]: @@ -217452,9 +217534,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.015 0.008 198.9 +91: Time: 0.028 0.014 199.3 91: (ns/day) (hour/ns) -91: Performance: 188.975 0.127 +91: Performance: 105.629 0.227 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -217473,14 +217555,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.010 0.005 197.6 +91: Time: 0.014 0.007 198.6 91: (ns/day) (hour/ns) -91: Performance: 292.860 0.082 +91: Performance: 207.960 0.115 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/53 (304 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/53 (310 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/54 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/54 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/55 @@ -217493,7 +217575,7 @@ 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/58 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/59 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/59 (0 ms) -91: [----------] 60 tests from SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest (6545 ms total) +91: [----------] 60 tests from SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest (4670 ms total) 91: 91: [----------] 32 tests from SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/0 @@ -217547,9 +217629,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.010 0.005 197.9 +91: Time: 0.029 0.014 199.3 91: (ns/day) (hour/ns) -91: Performance: 300.957 0.080 +91: Performance: 102.665 0.234 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used @@ -217567,14 +217649,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.011 0.005 199.3 +91: Time: 0.028 0.014 199.5 91: (ns/day) (hour/ns) -91: Performance: 268.763 0.089 +91: Performance: 104.498 0.230 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/0 (17 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/0 (35 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/1 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_input.mdp]: @@ -217626,9 +217708,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.009 0.004 197.4 +91: Time: 0.015 0.008 198.7 91: (ns/day) (hour/ns) -91: Performance: 336.075 0.071 +91: Performance: 194.666 0.123 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used @@ -217646,14 +217728,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.011 0.005 199.0 +91: Time: 0.019 0.009 199.3 91: (ns/day) (hour/ns) -91: Performance: 273.768 0.088 +91: Performance: 155.241 0.155 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/1 (16 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/1 (23 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/2 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_input.mdp]: @@ -217713,9 +217795,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.009 0.005 197.7 +91: Time: 0.014 0.007 198.8 91: (ns/day) (hour/ns) -91: Performance: 320.614 0.075 +91: Performance: 201.610 0.119 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used @@ -217733,14 +217815,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.012 0.006 199.0 +91: Time: 0.020 0.010 199.1 91: (ns/day) (hour/ns) -91: Performance: 240.301 0.100 +91: Performance: 149.152 0.161 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/2 (17 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/2 (23 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/3 91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/3 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/4 @@ -217790,9 +217872,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.009 0.004 197.8 +91: Time: 0.013 0.007 198.7 91: (ns/day) (hour/ns) -91: Performance: 326.493 0.074 +91: Performance: 222.284 0.108 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -217811,14 +217893,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.010 0.005 198.6 +91: Time: 0.017 0.009 199.1 91: (ns/day) (hour/ns) -91: Performance: 306.223 0.078 +91: Performance: 170.159 0.141 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/4 (16 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/4 (21 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/5 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_input.mdp]: @@ -217866,9 +217948,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.009 0.004 197.5 +91: Time: 0.015 0.008 198.9 91: (ns/day) (hour/ns) -91: Performance: 340.741 0.070 +91: Performance: 189.773 0.126 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -217887,14 +217969,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.011 0.005 199.0 +91: Time: 0.017 0.009 198.8 91: (ns/day) (hour/ns) -91: Performance: 275.199 0.087 +91: Performance: 167.149 0.144 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/5 (17 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/5 (23 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/6 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_input.mdp]: @@ -217950,9 +218032,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.009 0.004 197.6 +91: Time: 0.014 0.007 198.8 91: (ns/day) (hour/ns) -91: Performance: 332.592 0.072 +91: Performance: 205.476 0.117 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -217971,14 +218053,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.012 0.006 198.8 +91: Time: 0.019 0.009 199.1 91: (ns/day) (hour/ns) -91: Performance: 250.604 0.096 +91: Performance: 157.620 0.152 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/6 (17 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/6 (23 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/7 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_input.mdp]: @@ -218026,9 +218108,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.009 0.005 197.6 +91: Time: 0.016 0.008 198.9 91: (ns/day) (hour/ns) -91: Performance: 309.019 0.078 +91: Performance: 187.651 0.128 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -218047,14 +218129,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.011 0.006 198.6 +91: Time: 0.017 0.009 199.1 91: (ns/day) (hour/ns) -91: Performance: 264.699 0.091 +91: Performance: 170.800 0.141 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/7 (17 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/7 (22 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/8 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_input.mdp]: @@ -218110,9 +218192,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.011 0.005 198.0 +91: Time: 0.027 0.014 199.2 91: (ns/day) (hour/ns) -91: Performance: 267.225 0.090 +91: Performance: 106.827 0.225 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -218131,14 +218213,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.010 0.005 198.2 +91: Time: 0.018 0.009 199.1 91: (ns/day) (hour/ns) -91: Performance: 294.949 0.081 +91: Performance: 166.005 0.145 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/8 (18 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/8 (29 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/9 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_input.mdp]: @@ -218194,9 +218276,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.009 0.005 197.6 +91: Time: 0.018 0.009 198.9 91: (ns/day) (hour/ns) -91: Performance: 312.198 0.077 +91: Performance: 162.424 0.148 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -218215,14 +218297,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.013 0.006 199.1 +91: Time: 0.017 0.008 199.1 91: (ns/day) (hour/ns) -91: Performance: 230.561 0.104 +91: Performance: 174.255 0.138 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/9 (18 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/9 (24 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/10 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_input.mdp]: @@ -218284,9 +218366,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.009 0.005 198.0 +91: Time: 0.014 0.007 198.7 91: (ns/day) (hour/ns) -91: Performance: 322.679 0.074 +91: Performance: 208.325 0.115 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -218305,14 +218387,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.011 0.005 198.8 +91: Time: 0.024 0.012 199.3 91: (ns/day) (hour/ns) -91: Performance: 277.742 0.086 +91: Performance: 120.197 0.200 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/10 (17 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/10 (25 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/11 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_input.mdp]: @@ -218368,9 +218450,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.009 0.005 197.8 +91: Time: 0.014 0.007 198.7 91: (ns/day) (hour/ns) -91: Performance: 313.836 0.076 +91: Performance: 208.142 0.115 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -218389,14 +218471,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.011 0.006 199.0 +91: Time: 0.016 0.008 199.1 91: (ns/day) (hour/ns) -91: Performance: 262.320 0.091 +91: Performance: 183.400 0.131 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/11 (17 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/11 (21 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/12 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_input.mdp]: @@ -218449,9 +218531,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.010 0.005 197.9 +91: Time: 0.014 0.007 198.8 91: (ns/day) (hour/ns) -91: Performance: 287.865 0.083 +91: Performance: 211.001 0.114 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -218470,14 +218552,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.011 0.006 198.6 +91: Time: 0.018 0.009 199.2 91: (ns/day) (hour/ns) -91: Performance: 254.865 0.094 +91: Performance: 166.967 0.144 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/12 (18 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/12 (22 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/13 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_input.mdp]: @@ -218530,9 +218612,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.011 0.006 197.9 +91: Time: 0.013 0.007 198.8 91: (ns/day) (hour/ns) -91: Performance: 252.939 0.095 +91: Performance: 222.669 0.108 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -218551,14 +218633,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.011 0.005 199.0 +91: Time: 0.017 0.009 199.2 91: (ns/day) (hour/ns) -91: Performance: 270.083 0.089 +91: Performance: 169.550 0.142 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/13 (20 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/13 (23 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/14 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_input.mdp]: @@ -218619,9 +218701,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.009 0.004 198.5 +91: Time: 0.014 0.007 198.9 91: (ns/day) (hour/ns) -91: Performance: 327.621 0.073 +91: Performance: 215.097 0.112 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -218640,14 +218722,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.328 0.164 199.9 +91: Time: 0.017 0.009 199.2 91: (ns/day) (hour/ns) -91: Performance: 8.952 2.681 +91: Performance: 169.713 0.141 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/14 (174 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/14 (21 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/15 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_input.mdp]: @@ -218700,9 +218782,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.008 0.004 198.3 +91: Time: 0.013 0.007 198.8 91: (ns/day) (hour/ns) -91: Performance: 381.839 0.063 +91: Performance: 218.608 0.110 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -218721,14 +218803,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.009 0.005 199.0 +91: Time: 0.019 0.009 198.9 91: (ns/day) (hour/ns) -91: Performance: 308.230 0.078 +91: Performance: 157.238 0.153 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/15 (14 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/15 (22 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/16 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_input.mdp]: @@ -218789,9 +218871,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.031 0.015 199.2 +91: Time: 0.022 0.011 199.0 91: (ns/day) (hour/ns) -91: Performance: 95.003 0.253 +91: Performance: 132.329 0.181 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used @@ -218809,14 +218891,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.011 0.006 198.9 +91: Time: 0.018 0.009 199.2 91: (ns/day) (hour/ns) -91: Performance: 260.600 0.092 +91: Performance: 159.812 0.150 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/16 (297 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/16 (308 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/17 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_input.mdp]: @@ -218877,9 +218959,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.021 0.010 198.9 +91: Time: 0.030 0.015 199.1 91: (ns/day) (hour/ns) -91: Performance: 141.013 0.170 +91: Performance: 97.823 0.245 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used @@ -218897,14 +218979,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.011 0.006 198.7 +91: Time: 0.020 0.010 198.9 91: (ns/day) (hour/ns) -91: Performance: 260.193 0.092 +91: Performance: 145.972 0.164 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/17 (307 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/17 (313 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/18 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_input.mdp]: @@ -218973,9 +219055,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.018 0.009 198.8 +91: Time: 0.015 0.008 198.2 91: (ns/day) (hour/ns) -91: Performance: 159.787 0.150 +91: Performance: 190.101 0.126 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used @@ -218993,9 +219075,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.012 0.006 199.0 +91: Time: 0.019 0.009 198.5 91: (ns/day) (hour/ns) -91: Performance: 238.912 0.100 +91: Performance: 156.906 0.153 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -219059,9 +219141,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.016 0.008 198.6 +91: Time: 0.024 0.012 198.9 91: (ns/day) (hour/ns) -91: Performance: 180.636 0.133 +91: Performance: 122.767 0.195 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_20_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -219080,14 +219162,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.010 0.005 198.6 +91: Time: 0.019 0.009 198.9 91: (ns/day) (hour/ns) -91: Performance: 296.026 0.081 +91: Performance: 155.480 0.154 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_20_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_20_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/20 (299 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/20 (315 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/21 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_input.mdp]: @@ -219144,9 +219226,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.119 0.060 199.8 +91: Time: 0.026 0.013 199.0 91: (ns/day) (hour/ns) -91: Performance: 24.601 0.976 +91: Performance: 112.898 0.213 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -219165,14 +219247,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.011 0.005 198.5 +91: Time: 0.025 0.013 199.1 91: (ns/day) (hour/ns) -91: Performance: 272.328 0.088 +91: Performance: 116.556 0.206 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/21 (351 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/21 (319 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/22 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_input.mdp]: @@ -219237,9 +219319,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.009 0.005 197.6 +91: Time: 0.026 0.013 198.9 91: (ns/day) (hour/ns) -91: Performance: 326.095 0.074 +91: Performance: 112.553 0.213 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -219258,14 +219340,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.011 0.006 198.9 +91: Time: 0.020 0.010 198.2 91: (ns/day) (hour/ns) -91: Performance: 262.231 0.092 +91: Performance: 148.170 0.162 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/22 (299 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/22 (317 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/23 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_input.mdp]: @@ -219322,9 +219404,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.020 0.010 198.3 +91: Time: 0.033 0.016 199.1 91: (ns/day) (hour/ns) -91: Performance: 146.426 0.164 +91: Performance: 89.497 0.268 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -219343,14 +219425,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.012 0.006 198.2 +91: Time: 0.021 0.011 199.2 91: (ns/day) (hour/ns) -91: Performance: 247.712 0.097 +91: Performance: 137.532 0.175 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/23 (292 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/23 (323 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/24 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_input.mdp]: @@ -219415,9 +219497,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.010 0.005 198.3 +91: Time: 0.033 0.017 199.0 91: (ns/day) (hour/ns) -91: Performance: 288.701 0.083 +91: Performance: 88.210 0.272 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -219436,14 +219518,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.013 0.006 199.1 +91: Time: 0.018 0.009 198.9 91: (ns/day) (hour/ns) -91: Performance: 229.590 0.105 +91: Performance: 164.629 0.146 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/24 (299 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/24 (318 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/25 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_input.mdp]: @@ -219508,9 +219590,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.017 0.009 198.9 +91: Time: 0.021 0.010 198.4 91: (ns/day) (hour/ns) -91: Performance: 170.663 0.141 +91: Performance: 140.390 0.171 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -219529,14 +219611,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.020 0.010 198.8 +91: Time: 0.018 0.009 198.8 91: (ns/day) (hour/ns) -91: Performance: 145.675 0.165 +91: Performance: 164.125 0.146 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/25 (306 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/25 (318 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/26 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_input.mdp]: @@ -219607,9 +219689,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.017 0.009 198.4 +91: Time: 0.294 0.147 199.9 91: (ns/day) (hour/ns) -91: Performance: 172.629 0.139 +91: Performance: 9.996 2.401 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -219628,14 +219710,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.014 0.007 199.2 +91: Time: 0.018 0.009 198.8 91: (ns/day) (hour/ns) -91: Performance: 212.508 0.113 +91: Performance: 164.792 0.146 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/26 (313 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/26 (451 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/27 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_input.mdp]: @@ -219700,9 +219782,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.042 0.021 199.4 +91: Time: 0.024 0.012 198.8 91: (ns/day) (hour/ns) -91: Performance: 70.342 0.341 +91: Performance: 120.197 0.200 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -219721,14 +219803,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.017 0.009 199.3 +91: Time: 0.019 0.010 199.1 91: (ns/day) (hour/ns) -91: Performance: 169.163 0.142 +91: Performance: 153.792 0.156 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/27 (319 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/27 (321 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/28 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_input.mdp]: @@ -219790,9 +219872,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.038 0.019 199.5 +91: Time: 0.023 0.012 199.0 91: (ns/day) (hour/ns) -91: Performance: 76.747 0.313 +91: Performance: 125.203 0.192 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -219811,14 +219893,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.010 0.005 198.7 +91: Time: 0.017 0.009 199.3 91: (ns/day) (hour/ns) -91: Performance: 285.081 0.084 +91: Performance: 167.864 0.143 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/28 (315 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/28 (313 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/29 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_input.mdp]: @@ -219880,9 +219962,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.023 0.012 199.0 +91: Time: 0.015 0.008 197.7 91: (ns/day) (hour/ns) -91: Performance: 124.479 0.193 +91: Performance: 192.513 0.125 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -219901,14 +219983,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.010 0.005 198.8 +91: Time: 0.017 0.008 199.3 91: (ns/day) (hour/ns) -91: Performance: 300.151 0.080 +91: Performance: 176.203 0.136 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/29 (304 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/29 (311 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/30 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_input.mdp]: @@ -219978,9 +220060,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.026 0.013 199.1 +91: Time: 0.030 0.015 199.0 91: (ns/day) (hour/ns) -91: Performance: 111.292 0.216 +91: Performance: 96.066 0.250 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -219999,14 +220081,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.013 0.007 199.0 +91: Time: 0.018 0.009 199.4 91: (ns/day) (hour/ns) -91: Performance: 221.732 0.108 +91: Performance: 158.411 0.152 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/30 (308 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/30 (368 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/31 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_input.mdp]: @@ -220068,9 +220150,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.068 0.034 199.6 +91: Time: 0.035 0.018 198.6 91: (ns/day) (hour/ns) -91: Performance: 43.426 0.553 +91: Performance: 83.910 0.286 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -220089,15 +220171,15 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.030 0.015 199.6 +91: Time: 0.024 0.012 199.3 91: (ns/day) (hour/ns) -91: Performance: 99.308 0.242 +91: Performance: 121.005 0.198 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/31 (336 ms) -91: [----------] 32 tests from SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest (5091 ms total) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/31 (316 ms) +91: [----------] 32 tests from SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest (5301 ms total) 91: 91: [----------] 1 test from SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest 91: [ RUN ] SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest.WithinTolerances/0 @@ -220160,9 +220242,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.026 0.013 199.4 +91: Time: 0.027 0.014 198.8 91: (ns/day) (hour/ns) -91: Performance: 114.420 0.210 +91: Performance: 107.995 0.222 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModularPull_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used @@ -220180,15 +220262,15 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.018 0.009 198.6 +91: Time: 0.022 0.011 198.0 91: (ns/day) (hour/ns) -91: Performance: 162.695 0.148 +91: Performance: 133.778 0.179 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModularPull_SimulatorComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModularPull_SimulatorComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest.WithinTolerances/0 (30 ms) -91: [----------] 1 test from SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest (30 ms total) +91: [ OK ] SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest.WithinTolerances/0 (34 ms) +91: [----------] 1 test from SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest (34 ms total) 91: 91: [----------] 1 test from SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest.WithinTolerances/0 @@ -220251,9 +220333,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.021 0.010 198.4 +91: Time: 0.022 0.011 198.1 91: (ns/day) (hour/ns) -91: Performance: 141.642 0.169 +91: Performance: 130.292 0.184 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacyPull_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used @@ -220271,20 +220353,20 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.035 0.018 199.3 +91: Time: 0.026 0.013 198.9 91: (ns/day) (hour/ns) -91: Performance: 82.610 0.291 +91: Performance: 112.481 0.213 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacyPull_SimulatorComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacyPull_SimulatorComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest.WithinTolerances/0 (38 ms) -91: [----------] 1 test from SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest (38 ms total) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest.WithinTolerances/0 (34 ms) +91: [----------] 1 test from SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest (34 ms total) 91: 91: [----------] Global test environment tear-down -91: [==========] 94 tests from 4 test suites ran. (11876 ms total) +91: [==========] 94 tests from 4 test suites ran. (10250 ms total) 91: [ PASSED ] 94 tests. -91/92 Test #91: MdrunSimulatorComparison .................. Passed 11.89 sec +91/92 Test #91: MdrunSimulatorComparison .................. Passed 10.27 sec test 92 Start 92: MdrunVirtualSiteTests @@ -220355,24 +220437,24 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 5.1%. -92: The balanceable part of the MD step is 37%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 1.9%. +92: Average load imbalance: 2.8%. +92: The balanceable part of the MD step is 36%, load imbalance is computed from this. +92: Part of the total run time spent waiting due to load imbalance: 1.0%. 92: 92: -92: NOTE: 47 % of the run time was spent communicating energies, +92: NOTE: 46 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.020 0.010 198.6 +92: Time: 0.017 0.009 197.7 92: (ns/day) (hour/ns) -92: Performance: 75.372 0.318 +92: Performance: 89.087 0.269 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: trr version: GMX_trn_file (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (20 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (19 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]: @@ -220428,23 +220510,23 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 1.7%. -92: The balanceable part of the MD step is 36%, load imbalance is computed from this. +92: Average load imbalance: 1.5%. +92: The balanceable part of the MD step is 42%, load imbalance is computed from this. 92: Part of the total run time spent waiting due to load imbalance: 0.6%. 92: 92: -92: NOTE: 43 % of the run time was spent communicating energies, +92: NOTE: 46 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.010 0.005 197.8 +92: Time: 0.019 0.010 198.1 92: (ns/day) (hour/ns) -92: Performance: 149.720 0.160 +92: Performance: 81.623 0.294 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (13 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (20 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2_input.mdp]: @@ -220501,23 +220583,23 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 1.0%. -92: The balanceable part of the MD step is 37%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 0.4%. +92: Average load imbalance: 1.4%. +92: The balanceable part of the MD step is 41%, load imbalance is computed from this. +92: Part of the total run time spent waiting due to load imbalance: 0.6%. 92: 92: -92: NOTE: 44 % of the run time was spent communicating energies, +92: NOTE: 45 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.010 0.005 197.8 +92: Time: 0.017 0.008 198.2 92: (ns/day) (hour/ns) -92: Performance: 159.451 0.151 +92: Performance: 93.276 0.257 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (10 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (17 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: @@ -220580,18 +220662,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 45 % of the run time was spent communicating energies, +92: NOTE: 46 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.009 0.004 197.7 +92: Time: 0.014 0.007 197.8 92: (ns/day) (hour/ns) -92: Performance: 174.692 0.137 +92: Performance: 109.113 0.220 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (15 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (18 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: @@ -220654,18 +220736,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 44 % of the run time was spent communicating energies, +92: NOTE: 48 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.008 0.004 196.4 +92: Time: 0.027 0.013 198.9 92: (ns/day) (hour/ns) -92: Performance: 180.787 0.133 +92: Performance: 58.225 0.412 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (15 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (24 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: @@ -220728,18 +220810,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 45 % of the run time was spent communicating energies, +92: NOTE: 47 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.010 0.005 198.0 +92: Time: 0.016 0.008 198.2 92: (ns/day) (hour/ns) -92: Performance: 150.462 0.160 +92: Performance: 94.891 0.253 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (15 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (19 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: @@ -220811,14 +220893,14 @@ 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.014 0.007 197.5 +92: Time: 0.014 0.007 197.9 92: (ns/day) (hour/ns) -92: Performance: 111.350 0.216 +92: Performance: 113.011 0.212 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (17 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (18 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: @@ -220886,13 +220968,13 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 47 % of the run time was spent communicating energies, +92: NOTE: 45 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.015 0.007 198.1 +92: Time: 0.014 0.007 197.8 92: (ns/day) (hour/ns) -92: Performance: 105.208 0.228 +92: Performance: 112.915 0.213 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: @@ -220965,13 +221047,13 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 47 % of the run time was spent communicating energies, +92: NOTE: 45 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.017 0.009 198.2 +92: Time: 0.014 0.007 197.8 92: (ns/day) (hour/ns) -92: Performance: 91.480 0.262 +92: Performance: 110.413 0.217 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: @@ -221033,23 +221115,23 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 1.0%. -92: The balanceable part of the MD step is 39%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 0.4%. +92: Average load imbalance: 11.4%. +92: The balanceable part of the MD step is 34%, load imbalance is computed from this. +92: Part of the total run time spent waiting due to load imbalance: 3.9%. 92: 92: -92: NOTE: 46 % of the run time was spent communicating energies, +92: NOTE: 45 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.015 0.007 198.5 +92: Time: 0.015 0.008 197.9 92: (ns/day) (hour/ns) -92: Performance: 106.452 0.225 +92: Performance: 101.002 0.238 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (13 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (14 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10_input.mdp]: @@ -221105,23 +221187,23 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 0.3%. -92: The balanceable part of the MD step is 40%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 0.1%. +92: Average load imbalance: 4.2%. +92: The balanceable part of the MD step is 35%, load imbalance is computed from this. +92: Part of the total run time spent waiting due to load imbalance: 1.5%. 92: 92: -92: NOTE: 47 % of the run time was spent communicating energies, +92: NOTE: 46 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.019 0.010 198.8 +92: Time: 0.015 0.007 198.2 92: (ns/day) (hour/ns) -92: Performance: 81.358 0.295 +92: Performance: 105.831 0.227 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (15 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (14 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 @@ -221186,18 +221268,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 47 % of the run time was spent communicating energies, +92: NOTE: 46 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.018 0.009 198.6 +92: Time: 0.015 0.008 197.9 92: (ns/day) (hour/ns) -92: Performance: 87.333 0.275 +92: Performance: 102.222 0.235 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (19 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (18 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: @@ -221264,14 +221346,14 @@ 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.013 0.007 198.3 +92: Time: 0.014 0.007 197.8 92: (ns/day) (hour/ns) -92: Performance: 117.504 0.204 +92: Performance: 107.943 0.222 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (17 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (18 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 @@ -221336,18 +221418,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 46 % of the run time was spent communicating energies, +92: NOTE: 45 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.018 0.009 198.8 +92: Time: 0.013 0.007 198.3 92: (ns/day) (hour/ns) -92: Performance: 83.894 0.286 +92: Performance: 116.834 0.205 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (23 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (18 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: @@ -221410,18 +221492,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 44 % of the run time was spent communicating energies, +92: NOTE: 45 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.012 0.006 198.2 +92: Time: 0.015 0.008 197.9 92: (ns/day) (hour/ns) -92: Performance: 125.819 0.191 +92: Performance: 102.790 0.233 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (18 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (19 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 @@ -221486,18 +221568,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 43 % of the run time was spent communicating energies, +92: NOTE: 46 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.010 0.005 197.2 +92: Time: 0.015 0.007 198.1 92: (ns/day) (hour/ns) -92: Performance: 160.879 0.149 +92: Performance: 105.396 0.228 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (17 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (19 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]: @@ -221560,18 +221642,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 44 % of the run time was spent communicating energies, +92: NOTE: 46 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.013 0.007 197.6 +92: Time: 0.013 0.007 198.5 92: (ns/day) (hour/ns) -92: Performance: 114.086 0.210 +92: Performance: 117.525 0.204 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (24 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (17 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: @@ -221634,13 +221716,13 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 44 % of the run time was spent communicating energies, +92: NOTE: 46 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.008 0.004 197.0 +92: Time: 0.014 0.007 198.1 92: (ns/day) (hour/ns) -92: Performance: 181.456 0.132 +92: Performance: 106.819 0.225 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: @@ -221718,18 +221800,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 50 % of the run time was spent communicating energies, +92: NOTE: 45 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 1.045 0.523 200.0 +92: Time: 0.013 0.007 197.6 92: (ns/day) (hour/ns) -92: Performance: 1.487 16.135 +92: Performance: 115.795 0.207 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (541 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (21 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: @@ -221790,18 +221872,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 50 % of the run time was spent communicating energies, +92: NOTE: 46 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 2.041 1.020 200.0 +92: Time: 0.014 0.007 197.8 92: (ns/day) (hour/ns) -92: Performance: 0.762 31.496 +92: Performance: 111.944 0.214 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (1035 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (22 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: @@ -221862,18 +221944,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 50 % of the run time was spent communicating energies, +92: NOTE: 46 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 1.169 0.584 200.0 +92: Time: 0.014 0.007 197.8 92: (ns/day) (hour/ns) -92: Performance: 1.331 18.036 +92: Performance: 113.447 0.212 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (600 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (22 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/31 @@ -221886,28 +221968,28 @@ 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/34 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 (0 ms) -92: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (2495 ms total) +92: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (405 ms total) 92: 92: [----------] Global test environment tear-down -92: [==========] 37 tests from 2 test suites ran. (2528 ms total) +92: [==========] 37 tests from 2 test suites ran. (454 ms total) 92: [ PASSED ] 37 tests. -92/92 Test #92: MdrunVirtualSiteTests ..................... Passed 2.54 sec +92/92 Test #92: MdrunVirtualSiteTests ..................... Passed 0.47 sec 100% tests passed, 0 tests failed out of 92 Label Time Summary: -GTest = 361.99 sec*proc (90 tests) -IntegrationTest = 178.82 sec*proc (29 tests) -MpiTest = 165.51 sec*proc (21 tests) -QuickGpuTest = 65.07 sec*proc (23 tests) -SlowGpuTest = 230.63 sec*proc (14 tests) -SlowTest = 158.78 sec*proc (14 tests) -UnitTest = 24.39 sec*proc (47 tests) +GTest = 315.00 sec*proc (90 tests) +IntegrationTest = 168.95 sec*proc (29 tests) +MpiTest = 137.72 sec*proc (21 tests) +QuickGpuTest = 73.28 sec*proc (23 tests) +SlowGpuTest = 188.05 sec*proc (14 tests) +SlowTest = 121.85 sec*proc (14 tests) +UnitTest = 24.20 sec*proc (47 tests) -Total Test time (real) = 224.92 sec +Total Test time (real) = 194.36 sec touch build-basic dh_testdir -LD_LIBRARY_PATH=/build/reproducible-path/gromacs-2025.3/build/mpi/lib /usr/bin/make -j42 -C build/mpi +LD_LIBRARY_PATH=/build/reproducible-path/gromacs-2025.3/build/mpi/lib /usr/bin/make -j40 -C build/mpi make[1]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/cmake -P /build/reproducible-path/gromacs-2025.3/build/mpi/CMakeFiles/VerifyGlobs.cmake /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.3 -B/build/reproducible-path/gromacs-2025.3/build/mpi --check-build-system CMakeFiles/Makefile.cmake 0 @@ -221918,9 +222000,9 @@ /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/selection /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/selection /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend @@ -221931,130 +222013,130 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/options /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/options 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+/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build 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-std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/selection/parser.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.3-Debian_2025.3_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.3 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.3/build/mpi/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.3/build/mpi/VersionInfo.cmake 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'/build/reproducible-path/gromacs-2025.3/build/mpi' -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/selection/parser.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -MF 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-Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/selection/scanner.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/rpc_xdr/xdr_array.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD 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/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/rpc_xdr/xdr_float.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/tmpi_malloc.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 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/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/bwt.c +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 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Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 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/usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override 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/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/lock.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractoption.cpp.o -MF CMakeFiles/options.dir/abstractoption.cpp.o.d -o CMakeFiles/options.dir/abstractoption.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/options/abstractoption.cpp -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/coder.c make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/energyanalysis && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/behaviorcollection.cpp.o -MF CMakeFiles/options.dir/behaviorcollection.cpp.o.d -o CMakeFiles/options.dir/behaviorcollection.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/options/behaviorcollection.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time 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-I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -MF CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o.d -o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/legacymodules.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 0%] Built target release-version-info cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers 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-make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarbias_alb.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.3/api/legacy/include 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-make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/mdrun.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 0%] Built target release-version-info -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 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-Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsvisitor.cpp.o -MF CMakeFiles/options.dir/optionsvisitor.cpp.o.d -o CMakeFiles/options.dir/optionsvisitor.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/options/optionsvisitor.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2025.3/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/rle.c -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/vals16.c +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. 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cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarcomp_apath.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 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CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarcomp_coordnums.cpp @@ -222062,27 +222144,27 @@ cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarcomp_gpath.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarcomp_neuralnetwork.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarcomp_protein.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 4%] Built target gmx_objlib +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/treesupport.cpp.o -MF CMakeFiles/options.dir/treesupport.cpp.o.d -o CMakeFiles/options.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/options/treesupport.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarcomp_rotations.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/xtc2.c +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/xtc3.c +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/lib/tng_io.c +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/lib/md5.c cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarcomp_torchann.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarcomp_volmaps.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvardeps.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvargrid.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarmodule.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 4%] Built target gmx_objlib +[ 4%] Built target lmfit_objlib cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarparams.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarparse.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' [ 4%] Built target energyanalysis cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarproxy.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 4%] Built target lmfit_objlib -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/widemuldiv.c -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/xtc2.c -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/xtc3.c -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/lib/tng_io.c -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/lib/md5.c [ 4%] Built target mdrun_objlib cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarproxy_io.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarproxy_replicas.cpp @@ -222116,9 +222198,7 @@ make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' [ 6%] Built target tng_io_obj make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 8%] Built target options -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 8%] Built target pulling +[ 6%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' @@ -222126,23 +222206,23 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -/usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +/usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/decidegpuusage.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -MF CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o.d -o CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/decidesimulationworkload.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -MF CMakeFiles/taskassignment.dir/findallgputasks.cpp.o.d -o CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/findallgputasks.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/modularsimulator/andersentemperaturecoupling.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/reportgpuusage.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -MF CMakeFiles/taskassignment.dir/findallgputasks.cpp.o.d -o CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/findallgputasks.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 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-I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o -MF CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/modularsimulator/expandedensembleelement.cpp @@ -222164,6 +222244,8 @@ cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/modularsimulator/velocityscalingtemperaturecoupling.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 8%] Built target options +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' [ 13%] Built target colvars_objlib make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' [ 13%] Built target taskassignment @@ -222998,40 +223080,40 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/gmxapi /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src 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CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/resourceassignment.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/context.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/context.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/context.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/context.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include 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-I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/workflow.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tpr.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/topology.cpp.o -MF CMakeFiles/nblib.dir/topology.cpp.o.d -o CMakeFiles/nblib.dir/topology.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/topology.cpp @@ -223088,21 +223170,22 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.3/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -MD -MT python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/nullpotential.cpp.o -MF CMakeFiles/gmxapi_extension_test.dir/nullpotential.cpp.o.d -o CMakeFiles/gmxapi_extension_test.dir/nullpotential.cpp.o -c /build/reproducible-path/gromacs-2025.3/python_packaging/sample_restraint/src/cpp/nullpotential.cpp +/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.3/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -MD -MT python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o -MF CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o.d -o CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o -c /build/reproducible-path/gromacs-2025.3/python_packaging/sample_restraint/src/cpp/ensemblepotential.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +cd /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.3/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -MD -MT python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/nullpotential.cpp.o -MF CMakeFiles/gmxapi_extension_test.dir/nullpotential.cpp.o.d -o CMakeFiles/gmxapi_extension_test.dir/nullpotential.cpp.o -c /build/reproducible-path/gromacs-2025.3/python_packaging/sample_restraint/src/cpp/nullpotential.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -P CMakeFiles/gmxapi_extension_test.dir/cmake_clean_target.cmake cd /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi_extension_test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -P CMakeFiles/gmxapi_extension_ensemblepotential.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi_extension_ensemblepotential.dir/link.txt --verbose=1 /usr/bin/ar qc ../../../../lib/libgmxapi_extension_test.a CMakeFiles/gmxapi_extension_test.dir/nullpotential.cpp.o /usr/bin/ranlib ../../../../lib/libgmxapi_extension_test.a make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' [ 97%] Built target gmxapi_extension_test -cd /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -P CMakeFiles/gmxapi_extension_ensemblepotential.dir/cmake_clean_target.cmake -cd /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi_extension_ensemblepotential.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/gmxapi && /usr/bin/cmake -E cmake_link_script CMakeFiles/_gmxapi.dir/link.txt --verbose=1 /usr/bin/ar qc ../../../../lib/libgmxapi_extension_ensemblepotential.a CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o /usr/bin/ranlib ../../../../lib/libgmxapi_extension_ensemblepotential.a make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' @@ -223114,12 +223197,11 @@ /usr/bin/make -f python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/build.make python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/src/pythonmodule && /usr/bin/mpicxx -DGMX_DOUBLE=0 -Dgmxapi_extension_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/export_plugin.cpp.o -MF CMakeFiles/gmxapi_extension.dir/export_plugin.cpp.o.d -o CMakeFiles/gmxapi_extension.dir/export_plugin.cpp.o -c /build/reproducible-path/gromacs-2025.3/python_packaging/sample_restraint/src/pythonmodule/export_plugin.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/gmxapi && /usr/bin/cmake -E cmake_link_script CMakeFiles/_gmxapi.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/src/pythonmodule && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi_extension.dir/link.txt --verbose=1 /usr/bin/mpicxx -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -flto -Wl,--dependency-file=CMakeFiles/_gmxapi.dir/link.d -Wl,-z,relro -Wl,-z,now -shared -o gmxapi_staging/gmxapi/_gmxapi.cpython-313-x86_64-linux-gnu.so CMakeFiles/_gmxapi.dir/src/cpp/launch_0_2_1.cpp.o CMakeFiles/_gmxapi.dir/src/cpp/module.cpp.o CMakeFiles/_gmxapi.dir/src/cpp/export_context.cpp.o CMakeFiles/_gmxapi.dir/src/cpp/export_system.cpp.o CMakeFiles/_gmxapi.dir/src/cpp/export_tprfile.cpp.o CMakeFiles/_gmxapi.dir/src/cpp/gmxpy_exceptions.cpp.o CMakeFiles/_gmxapi.dir/src/cpp/pycontext.cpp.o CMakeFiles/_gmxapi.dir/src/cpp/pysystem.cpp.o CMakeFiles/_gmxapi.dir/src/cpp/wrapped_exceptions_0_3_1.cpp.o CMakeFiles/_gmxapi.dir/src/cpp/mpi_bindings.cpp.o CMakeFiles/_gmxapi.dir/src/cpp/pycontext_create.cpp.o CMakeFiles/_gmxapi.dir/src/cpp/mpi_gromacs_support.cpp.o ../../lib/libgmxapi_mpi.so.0.4.0 -Wl,-rpath-link,/build/reproducible-path/gromacs-2025.3/build/mpi/lib cd /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/gmxapi && /usr/bin/strip /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/gmxapi/gmxapi_staging/gmxapi/_gmxapi.cpython-313-x86_64-linux-gnu.so make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' [ 97%] Built target _gmxapi +cd /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/src/pythonmodule && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi_extension.dir/link.txt --verbose=1 /usr/bin/mpicxx -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -flto -Wl,--dependency-file=CMakeFiles/gmxapi_extension.dir/link.d -Wl,-z,relro -Wl,-z,now -shared -o ../../../../lib/myplugin.cpython-313-x86_64-linux-gnu.so CMakeFiles/gmxapi_extension.dir/export_plugin.cpp.o ../../../../lib/libgmxapi_extension_ensemblepotential.a ../../../../lib/libgmxapi_extension_test.a ../../../../lib/libgmxapi_extension_resources.a ../../../../lib/libgmxapi_mpi.so.0.4.0 -Wl,-rpath-link,/build/reproducible-path/gromacs-2025.3/build/mpi/lib cd /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/src/pythonmodule && /usr/bin/strip /build/reproducible-path/gromacs-2025.3/build/mpi/lib/myplugin.cpython-313-x86_64-linux-gnu.so make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' @@ -223136,13 +223218,13 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib/samples /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/samples && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -MF CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o.d -o CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/samples/argon-forces-integration.cpp +/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/samples && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -MF CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o.d -o CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/samples/methane-water-integration.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/samples && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -MF CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o.d -o CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/samples/argon-forces-integration.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/samples && /usr/bin/cmake -E cmake_link_script CMakeFiles/argon-forces-integration.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/argon-forces-integration.dir/link.d "CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o" -o ../../../bin/argon-forces-integration ../../../lib/libnblib_gmx.so.0.1.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -Wl,-rpath-link,/build/reproducible-path/gromacs-2025.3/build/mpi/lib make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' @@ -223154,7 +223236,7 @@ make[2]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.3/build/mpi/CMakeFiles 0 make[1]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -/usr/bin/make -j42 -C build/mpi-dp +/usr/bin/make -j40 -C build/mpi-dp make[1]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.3 -B/build/reproducible-path/gromacs-2025.3/build/mpi-dp --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.3/build/mpi-dp/CMakeFiles /build/reproducible-path/gromacs-2025.3/build/mpi-dp//CMakeFiles/progress.marks @@ -223165,30 +223247,30 @@ /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/selection /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/selection /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/selection /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/selection /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/options /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/options /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" @@ -223198,112 +223280,110 @@ cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/selection/parser.cpp +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.3 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.3-Debian_2025.3_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.3 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.3/build/mpi-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.3/build/mpi-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.3-1 -P /build/reproducible-path/gromacs-2025.3/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/lmfit/lmmin.cpp +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/selection/scanner.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/selection/scanner.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/lmfit/lmmin.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/errhandler.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/rpc_xdr/xdr_array.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/tmpi_malloc.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/rpc_xdr/xdr_float.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/errhandler.cpp -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/eigensolver.cpp -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/rpc_xdr/xdr_stdio.cpp -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/energyanalysis && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/energyterm.cpp.o -MF CMakeFiles/energyanalysis.dir/energyterm.cpp.o.d -o CMakeFiles/energyanalysis.dir/energyterm.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/energyanalysis/energyterm.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/gmx_arpack.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/tmpi_malloc.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/bwlzh.c +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/rpc_xdr/xdr_stdio.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/atomic.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/matrix.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/gmx_arpack.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractoption.cpp.o -MF CMakeFiles/options.dir/abstractoption.cpp.o.d -o CMakeFiles/options.dir/abstractoption.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/options/abstractoption.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/energyanalysis && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/energyterm.cpp.o -MF CMakeFiles/energyanalysis.dir/energyterm.cpp.o.d -o 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/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/lz77.c -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarbias_alb.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY 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-I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsvisitor.cpp.o -MF CMakeFiles/options.dir/optionsvisitor.cpp.o.d -o CMakeFiles/options.dir/optionsvisitor.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/options/optionsvisitor.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -MF CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o.d -o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/legacymodules.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/timeunitmanager.cpp.o -MF CMakeFiles/options.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/options/timeunitmanager.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/treesupport.cpp.o -MF CMakeFiles/options.dir/treesupport.cpp.o.d -o CMakeFiles/options.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/options/treesupport.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/rle.c +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarbias_alb.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/tng_compress.c -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/vals16.c -[ 0%] Built target internal_rpc_xdr cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarbias_histogram.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/warnmalloc.c +[ 0%] Built target internal_rpc_xdr cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarbias_histogram_reweight_amd.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarbias_meta.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/widemuldiv.c +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/mtf.c cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarbias_opes.cpp -[ 0%] Built target thread_mpi cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarbias_restraint.cpp +[ 0%] Built target thread_mpi +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/rle.c +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/tng_compress.c +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/vals16.c +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/warnmalloc.c +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/widemuldiv.c cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/xtc2.c -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarcomp.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/xtc3.c -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/lib/tng_io.c -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/lib/md5.c +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarcomp.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarcomp_alchlambda.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarcomp_angles.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarcomp_apath.cpp @@ -223312,28 +223392,30 @@ cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarcomp_distances.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarcomp_gpath.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarcomp_neuralnetwork.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' +[ 0%] Built target gmx_objlib +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/lib/tng_io.c +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/lib/md5.c cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarcomp_protein.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarcomp_rotations.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarcomp_torchann.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -[ 0%] Built target gmx_objlib +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarcomp_volmaps.cpp +[ 0%] Built target mdrun_objlib cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvardeps.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' [ 0%] Built target energyanalysis cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvargrid.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarmodule.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarparams.cpp [ 0%] Built target lmfit_objlib +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarmodule.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarparams.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarparse.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarproxy.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarproxy_io.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarproxy_replicas.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarproxy_system.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarproxy_tcl.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -[ 0%] Built target mdrun_objlib cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarproxy_volmaps.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvars_memstream.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarscript.cpp @@ -223344,6 +223426,8 @@ cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarvalue.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/nr_jacobi.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' +[ 0%] Built target scanner [ 0%] Built target linearalgebra /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' @@ -223358,8 +223442,6 @@ cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/pullutil.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/transformationcoordinate.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -[ 0%] Built target scanner -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' [ 0%] Built target tng_io_obj make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' [ 0%] Built target options @@ -223377,19 +223459,19 @@ /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/decidegpuusage.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -MF CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o.d -o CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/decidesimulationworkload.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/usergpuids.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/constraintelement.cpp.o -MF CMakeFiles/modularsimulator.dir/constraintelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/constraintelement.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/modularsimulator/constraintelement.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/domdechelper.cpp.o -MF CMakeFiles/modularsimulator.dir/domdechelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/domdechelper.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/modularsimulator/domdechelper.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.3/src/include 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-Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/usergpuids.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src 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-Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/energydata.cpp.o -MF CMakeFiles/modularsimulator.dir/energydata.cpp.o.d -o CMakeFiles/modularsimulator.dir/energydata.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/modularsimulator/energydata.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o -MF CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/modularsimulator/expandedensembleelement.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/firstorderpressurecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/firstorderpressurecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/firstorderpressurecoupling.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/modularsimulator/firstorderpressurecoupling.cpp @@ -224249,41 +224331,41 @@ cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/resourceassignment.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/context.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/context.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/context.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/context.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include 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/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. 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/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/exceptions.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -MF CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o.d -o CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/gmxcalculatorcpu.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/integrator.cpp.o -MF CMakeFiles/nblib.dir/integrator.cpp.o.d -o CMakeFiles/nblib.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/integrator.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/gmxapi.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/md.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/md.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/md.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/md.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/interactions.cpp.o -MF CMakeFiles/nblib.dir/interactions.cpp.o.d -o CMakeFiles/nblib.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/interactions.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT 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/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/mdmodule.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include 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/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particlesequencer.cpp.o -MF CMakeFiles/nblib.dir/particlesequencer.cpp.o.d -o CMakeFiles/nblib.dir/particlesequencer.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/particlesequencer.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/status.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/status.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/status.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/status.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particletype.cpp.o -MF CMakeFiles/nblib.dir/particletype.cpp.o.d -o CMakeFiles/nblib.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/particletype.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override 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-I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/topology.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/tpr.cpp.o -MF 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-isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/version.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/version.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/version.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/version.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/virials.cpp.o -MF CMakeFiles/nblib.dir/virials.cpp.o.d -o CMakeFiles/nblib.dir/virials.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/virials.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/workflow.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/calculator.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tpr.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/transformations.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/conversions.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/convertGmxToNblib.cpp @@ -224308,13 +224390,13 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib/samples /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/nblib/samples /build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' +/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/nblib/samples && /usr/bin/mpicxx -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -MF CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o.d -o CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/samples/argon-forces-integration.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build -/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/nblib/samples && /usr/bin/mpicxx -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -MF CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o.d -o CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/samples/methane-water-integration.cpp -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/nblib/samples && /usr/bin/mpicxx -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -MF CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o.d -o CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/samples/argon-forces-integration.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/nblib/samples && /usr/bin/cmake -E cmake_link_script CMakeFiles/argon-forces-integration.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/argon-forces-integration.dir/link.d "CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o" -o ../../../bin/argon-forces-integration ../../../lib/libnblib_gmx.so.0.1.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -Wl,-rpath-link,/build/reproducible-path/gromacs-2025.3/build/mpi-dp/lib make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' @@ -224326,7 +224408,7 @@ make[2]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.3/build/mpi-dp/CMakeFiles 0 make[1]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -LD_LIBRARY_PATH=/build/reproducible-path/gromacs-2025.3/build/mpi/lib /usr/bin/make -j42 -C build/mpi tests +LD_LIBRARY_PATH=/build/reproducible-path/gromacs-2025.3/build/mpi/lib /usr/bin/make -j40 -C build/mpi tests make[1]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/cmake -P /build/reproducible-path/gromacs-2025.3/build/mpi/CMakeFiles/VerifyGlobs.cmake /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.3 -B/build/reproducible-path/gromacs-2025.3/build/mpi --check-build-system CMakeFiles/Makefile.cmake 0 @@ -224338,38 +224420,38 @@ /usr/bin/make -f CMakeFiles/Makefile2 CMakeFiles/tests.dir/all make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/selection /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/selection /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.3/build/mpi/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/options /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/options /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' @@ -224378,50 +224460,53 @@ cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.3/build/mpi/src/external/googletest/googletest/CMakeFiles/gtest.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/external/googletest/googletest && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -Dgtest_EXPORTS -I/build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -I/build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest.dir/src/gtest-all.cc.o -MF CMakeFiles/gtest.dir/src/gtest-all.cc.o.d -o CMakeFiles/gtest.dir/src/gtest-all.cc.o -c /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/src/gtest-all.cc make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.3-Debian_2025.3_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.3 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.3/build/mpi/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.3/build/mpi/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.3-1 -P /build/reproducible-path/gromacs-2025.3/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build +[ 0%] Built target release-version-info make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -make[4]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/external/googletest/googletest && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -Dgtest_EXPORTS -I/build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -I/build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest.dir/src/gtest-all.cc.o -MF CMakeFiles/gtest.dir/src/gtest-all.cc.o.d -o CMakeFiles/gtest.dir/src/gtest-all.cc.o -c /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/src/gtest-all.cc +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. +make[4]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. @@ -224429,55 +224514,52 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build -[ 0%] Built target internal_rpc_xdr -[ 1%] Built target scanner -[ 1%] Built target thread_mpi +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 2%] Built target gmx_objlib -[ 2%] Built target linearalgebra -[ 2%] Built target lmfit_objlib +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 1%] Built target lmfit_objlib +[ 1%] Built target internal_rpc_xdr +[ 1%] Built target thread_mpi +[ 1%] Built target energyanalysis +[ 1%] Built target mdrun_objlib +[ 1%] Built target scanner +[ 1%] Built target linearalgebra +[ 2%] Built target tng_io_obj +[ 4%] Built target options /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -[ 2%] Built target mdrun_objlib -[ 4%] Built target tng_io_obj make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/pulling /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/pulling /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -[ 4%] Built target energyanalysis -[ 4%] Built target release-version-info -[ 5%] Built target options +[ 5%] Built target gmx_objlib +[ 8%] Built target colvars_objlib make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 5%] Built target pulling +[ 8%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" -[ 8%] Built target colvars_objlib +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[4]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 8%] Built target taskassignment -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[4]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 8%] Built target taskassignment [ 9%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' @@ -224498,32 +224580,28 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build -[ 60%] Built target gmx -/usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[4]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' [ 60%] Built target gmxapi /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/depend -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -/usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/build +[ 60%] Built target gmx +/usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/tests && /build/reproducible-path/gromacs-2025.3/build/mpi/bin/gmx_mpi -quiet grompp -f /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/tests/grompp.mdp -c /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/spc2.gro -p /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/spc2.top +cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/DependInfo.cmake "--color=" [ 61%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend @@ -224532,32 +224610,30 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib/samples /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build +/usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -make[4]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build'. +cd /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/tests && /build/reproducible-path/gromacs-2025.3/build/mpi/bin/gmx_mpi -quiet grompp -f /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/tests/grompp.mdp -c /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/spc2.gro -p /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/spc2.top make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build +/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. +make[4]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 61%] Built target methane-water-integration [ 61%] Built target gmxapi_extension_resources /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/DependInfo.cmake "--color=" [ 61%] Built target argon-forces-integration -[ 61%] Built target methane-water-integration -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -make[4]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 61%] Built target gmxapi_extension_ensemblepotential +cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/DependInfo.cmake "--color=" Generating 1-4 interactions: fudge = 0.5 Number of degrees of freedom in T-Coupling group rest is 9.00 The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -224574,7 +224650,7 @@ There were 2 NOTEs -Setting the LD random seed to -67111177 +Setting the LD random seed to -547633689 Generated 3 of the 3 non-bonded parameter combinations @@ -224597,6 +224673,12 @@ This run will generate roughly 0 Mb of data make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' [ 61%] Built target gmxapi_extension_spc2_water_box +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +make[4]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 61%] Built target gmxapi_extension_ensemblepotential cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/external/googletest/googletest && /usr/bin/cmake -E cmake_link_script CMakeFiles/gtest.dir/link.txt --verbose=1 /usr/bin/mpicxx -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,--dependency-file=CMakeFiles/gtest.dir/link.d -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgtest.so.1.13.0 -o ../../../../lib/libgtest.so.1.13.0 "CMakeFiles/gtest.dir/src/gtest-all.cc.o" cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/external/googletest/googletest && /usr/bin/cmake -E cmake_symlink_library ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgtest.so @@ -224609,13 +224691,13 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/external/googletest/googlemock /build/reproducible-path/gromacs-2025.3/build/mpi/src/external/googletest/googlemock/CMakeFiles/gmock.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest_main.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest_main.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/external/googletest/googletest && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -Dgtest_main_EXPORTS -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest_main.dir/src/gtest_main.cc.o -MF CMakeFiles/gtest_main.dir/src/gtest_main.cc.o.d -o CMakeFiles/gtest_main.dir/src/gtest_main.cc.o -c /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/src/gtest_main.cc make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f src/external/googletest/googlemock/CMakeFiles/gmock.dir/build.make src/external/googletest/googlemock/CMakeFiles/gmock.dir/build -/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest_main.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest_main.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/external/googletest/googlemock && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_CAN_STREAM_RESULTS=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -D_GNU_SOURCE=1 -Dgmock_EXPORTS -I/build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -I/build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -Wno-deprecated-copy -MD -MT src/external/googletest/googlemock/CMakeFiles/gmock.dir/src/gmock-all.cc.o -MF CMakeFiles/gmock.dir/src/gmock-all.cc.o.d -o CMakeFiles/gmock.dir/src/gmock-all.cc.o -c /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/src/gmock-all.cc -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/external/googletest/googletest && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -Dgtest_main_EXPORTS -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest_main.dir/src/gtest_main.cc.o -MF CMakeFiles/gtest_main.dir/src/gtest_main.cc.o.d -o CMakeFiles/gtest_main.dir/src/gtest_main.cc.o -c /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/src/gtest_main.cc cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/external/googletest/googletest && /usr/bin/cmake -E cmake_link_script CMakeFiles/gtest_main.dir/link.txt --verbose=1 /usr/bin/mpicxx -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,--dependency-file=CMakeFiles/gtest_main.dir/link.d -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgtest_main.so.1.13.0 -o ../../../../lib/libgtest_main.so.1.13.0 CMakeFiles/gtest_main.dir/src/gtest_main.cc.o ../../../../lib/libgtest.so.1.13.0 cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/external/googletest/googletest && /usr/bin/cmake -E cmake_symlink_library ../../../../lib/libgtest_main.so.1.13.0 ../../../../lib/libgtest_main.so.1.13.0 ../../../../lib/libgtest_main.so @@ -224696,83 +224778,83 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/depend -/usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/testutils/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/testutils/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/testutils/tests/CMakeFiles/testutils-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/depend /usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/testutils/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/testutils/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/utility/tests/CMakeFiles/utility-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/depend /usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/depend -/usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/utility/tests/CMakeFiles/utility-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build.make src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/colvars/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/colvars/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/nnpot/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/nnpot/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/depend +/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/depend +/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/depend /usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/depend +/usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/depend /usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/depend +/usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/fft/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/fft/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/fft/tests/CMakeFiles/fft-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/depend /usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/hardware/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/hardware/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/depend +/usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/math/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/math/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/math/tests/CMakeFiles/math-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/depend +/usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/mdspan/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdspan/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/depend -/usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/depend /usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/depend /usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' @@ -224780,9 +224862,9 @@ /usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/options/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/options/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/options/tests/CMakeFiles/options-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/depend /usr/bin/make -f src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build.make src/gromacs/timing/tests/CMakeFiles/timing-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/random/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/random/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/random/tests/CMakeFiles/random-test.dir/DependInfo.cmake "--color=" @@ -224790,488 +224872,423 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/restraint/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/restraint/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/tables/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tables/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tables/tests/CMakeFiles/table-test.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' 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directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/tables/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tables/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tables/tests/CMakeFiles/table-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/topology/tests /build/reproducible-path/gromacs-2025.3/build/mpi 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directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/simd/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/simd/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/simd/tests/CMakeFiles/simd-test.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o -MF CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o.d -o CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/tests/testsystems.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src 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-Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/alignedallocator.cpp.o -MF CMakeFiles/utility-test.dir/alignedallocator.cpp.o.d -o CMakeFiles/utility-test.dir/alignedallocator.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/alignedallocator.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxlib/nonbonded/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxlib/nonbonded/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem 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-c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -/usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include 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directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -/usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/testutils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/testutils/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include 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/build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/awh/tests/awh_setup.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -MF CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o.d -o CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/calc_verletbuf.cpp -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/plumed/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o -MF CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o.d -o CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/plumed/tests/plumedOptions.cpp -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem 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src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/qmmm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/qmmm/tests/qmmminputgenerator.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include 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src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/densityfitting/tests/densityfitting.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/qmmm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem 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CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/qmmm/tests/qmmminputgenerator.cpp +/usr/bin/make -f src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build.make src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/colvars/tests && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem 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-MT src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -MF CMakeFiles/applied_forces-test.dir/electricfield.cpp.o.d -o CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/tests/electricfield.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/nbnxm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" 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'/build/reproducible-path/gromacs-2025.3/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -/usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/domdec/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/hashedmap.cpp.o -MF CMakeFiles/domdec-test.dir/hashedmap.cpp.o.d -o CMakeFiles/domdec-test.dir/hashedmap.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/domdec/tests/hashedmap.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/bonded.cpp.o -MF CMakeFiles/listed_forces-test.dir/bonded.cpp.o.d -o CMakeFiles/listed_forces-test.dir/bonded.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/listed_forces/tests/bonded.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o -MF CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o.d -o CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o -c 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/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/tests/pull.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/topology/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection 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-I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/pull.cpp.o -MF CMakeFiles/pull-test.dir/pull.cpp.o.d -o CMakeFiles/pull-test.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/tests/pull.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/base.cpp.o -MF CMakeFiles/simd-test.dir/base.cpp.o.d -o CMakeFiles/simd-test.dir/base.cpp.o -c 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-I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/colvars/tests/colvarsforceprovider.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/moduletest.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxlib/nonbonded/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxlib/nonbonded/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/compat/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/gammadistribution.cpp.o -MF CMakeFiles/random-test.dir/gammadistribution.cpp.o.d -o CMakeFiles/random-test.dir/gammadistribution.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/random/tests/gammadistribution.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/timing-test.dir/link.d "CMakeFiles/timing-test.dir/timing.cpp.o" "CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/timing-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 64%] Built target timing-test +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/complex.cpp.o -MF CMakeFiles/math-test.dir/complex.cpp.o.d -o CMakeFiles/math-test.dir/complex.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/math/tests/complex.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o 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/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem 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/build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/simulatorcomparison.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/pulling/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/pulling/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include 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/build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include 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-I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/testutils-mpi-test.dir/link.d "CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o" "CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-mpi-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' [ 64%] Built target testutils-mpi-test -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem 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-DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem 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cmake_link_script CMakeFiles/pull-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-mpi-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/cmake -P CMakeFiles/mdrunutility-test-shared.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar.cpp.o -MF CMakeFiles/simd-test.dir/scalar.cpp.o.d -o CMakeFiles/simd-test.dir/scalar.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/simd/tests/scalar.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pull-test.dir/link.d "CMakeFiles/pull-test.dir/pull.cpp.o" "CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/pulling.dir/output.cpp.o ../CMakeFiles/pulling.dir/pull.cpp.o ../CMakeFiles/pulling.dir/pull_rotation.cpp.o ../CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o ../CMakeFiles/pulling.dir/pullutil.cpp.o ../CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -o ../../../../bin/pull-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 64%] Built target onlinehelp-test-shared -cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem 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CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/compat/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/compat-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/applied_forces-test.dir/link.d "CMakeFiles/applied_forces-test.dir/electricfield.cpp.o" "CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/applied_forces-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test-shared.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 64%] Built target applied_forces-test -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/domdec/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem 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/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include 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-I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem 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-I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o -MF CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/ewald/tests/pmesolvetest.cpp +[ 65%] Built target mdrunutility-test-shared +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pull-test.dir/link.d "CMakeFiles/pull-test.dir/pull.cpp.o" "CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/pulling.dir/output.cpp.o ../CMakeFiles/pulling.dir/pull.cpp.o ../CMakeFiles/pulling.dir/pull_rotation.cpp.o ../CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o ../CMakeFiles/pulling.dir/pullutil.cpp.o ../CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -o ../../../../bin/pull-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 64%] Built target taskassignment-test -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/ewald/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o -MF CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/ewald/tests/pmesplinespreadtest.cpp -[ 65%] Built target pull-test -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/testutils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" 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'/build/reproducible-path/gromacs-2025.3/build/mpi' -/usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build +/usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem 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/build/reproducible-path/gromacs-2025.3/src/gromacs/compat/tests/mp11.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/constrtestrunners.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/domdec/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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../CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o ../CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o ../CMakeFiles/taskassignment.dir/findallgputasks.cpp.o ../CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o ../CMakeFiles/taskassignment.dir/resourcedivision.cpp.o ../CMakeFiles/taskassignment.dir/taskassignment.cpp.o ../CMakeFiles/taskassignment.dir/usergpuids.cpp.o -o ../../../../bin/taskassignment-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 65%] Built target taskassignment-test +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/hardware/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 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-I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests/gpp_atomtype.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/densityfitting/tests/densityfittingoptions.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o -MF CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o.d -o CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/random/tests/tabulatednormaldistribution.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/fft/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fft-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/colvars_applied_forces-test.dir/link.d "CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/colvars_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 66%] Built target colvars_applied_forces-test -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests/gpp_bond_atomtype.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdspan/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external 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CMakeFiles/mdspan-test.dir/mdspan.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdspan/tests/mdspan.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar_util.cpp.o -MF CMakeFiles/simd-test.dir/scalar_util.cpp.o.d -o CMakeFiles/simd-test.dir/scalar_util.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/simd/tests/scalar_util.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/fft-test.dir/link.d "CMakeFiles/fft-test.dir/fft.cpp.o" "CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fft-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 68%] Built target fft-test -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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-/usr/bin/ranlib ../../../../lib/libmdrun_test_infrastructure.a +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/fft-test.dir/link.d "CMakeFiles/fft-test.dir/fft.cpp.o" "CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fft-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 69%] Built target mdrun_test_infrastructure -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdtypes/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o -MF CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o.d -o CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o -c 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o -MF CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o.d -o CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/random/tests/tabulatednormaldistribution.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/topology/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/idef.cpp.o -MF CMakeFiles/topology-test.dir/idef.cpp.o.d -o CMakeFiles/topology-test.dir/idef.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/topology/tests/idef.cpp +[ 66%] Built target fft-test cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/pbcutil/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 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/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD 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/usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/booltype.cpp.o -MF CMakeFiles/utility-test.dir/booltype.cpp.o.d -o CMakeFiles/utility-test.dir/booltype.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/booltype.cpp +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 69%] Built target nonbonded-fep-test -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/hardware-test.dir/link.d "CMakeFiles/hardware-test.dir/cpuinfo.cpp.o" "CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/device_management.cpp.o" "CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/hardware-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/densityfit.cpp.o -MF CMakeFiles/math-test.dir/densityfit.cpp.o.d -o CMakeFiles/math-test.dir/densityfit.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/math/tests/densityfit.cpp +cd 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-I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/treesupport.cpp.o -MF CMakeFiles/options-test.dir/treesupport.cpp.o.d -o CMakeFiles/options-test.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/options/tests/treesupport.cpp -cd 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/qmmm/tests/qmmm.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/testutils-test.dir/link.d "CMakeFiles/testutils-test.dir/interactivetest.cpp.o" "CMakeFiles/testutils-test.dir/naming.cpp.o" "CMakeFiles/testutils-test.dir/refdata_tests.cpp.o" "CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o" 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-I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem 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--verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/nnpot/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nnpot_applied_forces-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nonbonded-fep-test.dir/link.d "CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o" "CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nonbonded-fep-test ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 -lm ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/qmmm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -DGMX_CP2K=0 -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/index.cpp.o -MF CMakeFiles/topology-test.dir/index.cpp.o.d -o CMakeFiles/topology-test.dir/index.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/topology/tests/index.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdtypes/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/topology/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem 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-I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxana/tests/gmx_chi.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/dofit.cpp.o -MF CMakeFiles/math-test.dir/dofit.cpp.o.d -o CMakeFiles/math-test.dir/dofit.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/math/tests/dofit.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/optionsassigner.cpp.o -MF CMakeFiles/options-test.dir/optionsassigner.cpp.o.d -o CMakeFiles/options-test.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/options/tests/optionsassigner.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/colvars_applied_forces-test.dir/link.d "CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/colvars_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 68%] Built target colvars_applied_forces-test +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem 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-MT src/gromacs/math/tests/CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o -MF CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o.d -o CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/math/tests/exponentialmovingaverage.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nnpot_applied_forces-test.dir/link.d "CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpottopologypreprocessor.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nnpot_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-test.dir/link.txt --verbose=1 +[ 68%] Built target nnpot_applied_forces-test +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +/usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/friction_metric.cpp.o -MF CMakeFiles/awh-test.dir/friction_metric.cpp.o.d -o CMakeFiles/awh-test.dir/friction_metric.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/awh/tests/friction_metric.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +/usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests/convparm.cpp /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -[ 70%] Built target table-test -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem 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'/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=1 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src 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-I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o -c 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/index.cpp.o -MF CMakeFiles/topology-test.dir/index.cpp.o.d -o CMakeFiles/topology-test.dir/index.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/topology/tests/index.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nbnxm-test.dir/link.d "CMakeFiles/nbnxm-test.dir/exclusions.cpp.o" "CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o" "CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o" "CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o" "CMakeFiles/nbnxm-test.dir/testsystem.cpp.o" "CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 72%] Built target nbnxm-test -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=1 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/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD 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../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 72%] Built target nnpot_applied_forces-test -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -MF CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o.d -o CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/energydrifttracker.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxana/tests && /usr/bin/cmake -E 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask64.cpp.o -MF CMakeFiles/utility-test.dir/bitmask64.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask64.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/bitmask64.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/topology/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/mtop.cpp.o -MF CMakeFiles/topology-test.dir/mtop.cpp.o.d -o CMakeFiles/topology-test.dir/mtop.cpp.o -c 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/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/ewald/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/ewald-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include 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&& /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/symtab.cpp.o -MF CMakeFiles/topology-test.dir/symtab.cpp.o.d -o CMakeFiles/topology-test.dir/symtab.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/topology/tests/symtab.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pbcutil-test.dir/link.d "CMakeFiles/pbcutil-test.dir/com.cpp.o" "CMakeFiles/pbcutil-test.dir/mshift.cpp.o" "CMakeFiles/pbcutil-test.dir/pbc.cpp.o" "CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o" "CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pbcutil-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/ewald-test.dir/link.d "CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o" "CMakeFiles/ewald-test.dir/pmegathertest.cpp.o" "CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o" "CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o" "CMakeFiles/ewald-test.dir/pme.cpp.o" "CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o" "CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/ewald-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 72%] Built target pbcutil-test -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/densityfittingforce.cpp.o -MF CMakeFiles/math-test.dir/densityfittingforce.cpp.o.d -o CMakeFiles/math-test.dir/densityfittingforce.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/math/tests/densityfittingforce.cpp -[ 72%] Built target ewald-test -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/invertmatrix.cpp.o -MF CMakeFiles/math-test.dir/invertmatrix.cpp.o.d -o CMakeFiles/math-test.dir/invertmatrix.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/math/tests/invertmatrix.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/matrix.cpp.o -MF CMakeFiles/math-test.dir/matrix.cpp.o.d -o CMakeFiles/math-test.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/math/tests/matrix.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/math/tests 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-isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/multidimarray.cpp.o -MF CMakeFiles/math-test.dir/multidimarray.cpp.o.d -o CMakeFiles/math-test.dir/multidimarray.cpp.o -c 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../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/testutils-test.dir/link.d "CMakeFiles/testutils-test.dir/interactivetest.cpp.o" "CMakeFiles/testutils-test.dir/naming.cpp.o" "CMakeFiles/testutils-test.dir/refdata_tests.cpp.o" "CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o" "CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o" "CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 73%] Built target density_fitting_applied_forces-test -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include 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src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests/genconf.cpp /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/depend +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=1 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/depend @@ -225285,6 +225302,47 @@ /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/hardware/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/hardware-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pbcutil-test.dir/link.d "CMakeFiles/pbcutil-test.dir/com.cpp.o" "CMakeFiles/pbcutil-test.dir/mshift.cpp.o" "CMakeFiles/pbcutil-test.dir/pbc.cpp.o" "CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o" "CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pbcutil-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 68%] Built target pbcutil-test +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/hardware-test.dir/link.d "CMakeFiles/hardware-test.dir/cpuinfo.cpp.o" "CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/device_management.cpp.o" "CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/hardware-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 69%] Built target hardware-test +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/topology/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src 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-I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem 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-I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/listed_forces-test.dir/link.d "CMakeFiles/listed_forces-test.dir/bonded.cpp.o" "CMakeFiles/listed_forces-test.dir/pairs.cpp.o" "CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o" "CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/listed_forces-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 70%] Built target listed_forces-test +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdtypes/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energyoutput.cpp.o -MF CMakeFiles/mdlib-test.dir/energyoutput.cpp.o.d -o CMakeFiles/mdlib-test.dir/energyoutput.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/energyoutput.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdspan-test.dir/link.d "CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o" "CMakeFiles/mdspan-test.dir/extents.cpp.o" "CMakeFiles/mdspan-test.dir/extensions.cpp.o" "CMakeFiles/mdspan-test.dir/layouts.cpp.o" "CMakeFiles/mdspan-test.dir/mdspan.cpp.o" "CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdspan-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 70%] Built target mdspan-test +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest 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-DGMX_DOUBLE=0 -DGROMOS=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem 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-I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask64.cpp.o -MF CMakeFiles/utility-test.dir/bitmask64.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask64.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/bitmask64.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/density_fitting_applied_forces-test.dir/link.d "CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/density_fitting_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 72%] Built target density_fitting_applied_forces-test +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/functions.cpp.o -MF CMakeFiles/math-test.dir/functions.cpp.o.d -o CMakeFiles/math-test.dir/functions.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/math/tests/functions.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests/genion.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests/genrestr.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/random-test.dir/link.d "CMakeFiles/random-test.dir/exponentialdistribution.cpp.o" "CMakeFiles/random-test.dir/gammadistribution.cpp.o" "CMakeFiles/random-test.dir/normaldistribution.cpp.o" "CMakeFiles/random-test.dir/seed.cpp.o" "CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o" "CMakeFiles/random-test.dir/threefry.cpp.o" "CMakeFiles/random-test.dir/uniformintdistribution.cpp.o" 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-I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem 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/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/correlationfunctions/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/expfit.cpp.o -MF CMakeFiles/correlations-test.dir/expfit.cpp.o.d -o CMakeFiles/correlations-test.dir/expfit.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/correlationfunctions/tests/expfit.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/correlationfunctions/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o -MF CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o.d -o CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/correlationfunctions/tests/manyautocorrelation.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/qmmm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/qmmm_applied_forces-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdspan/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdspan-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now 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-I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem 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/build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests/gpp_atomtype.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/nbnxm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o -MF CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o.d -o CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/nbnxm/tests/simd_energy_accumulator.cpp /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build +/usr/bin/make -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/analysisdata/tests/datatest.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/analysisdata/tests/mock_datamodule.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/random-test.dir/link.d "CMakeFiles/random-test.dir/exponentialdistribution.cpp.o" "CMakeFiles/random-test.dir/gammadistribution.cpp.o" 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-I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. 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/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD 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-I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection 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/build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/energyanalysis/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/energyanalysis/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/DependInfo.cmake "--color=" @@ -225350,86 +225379,150 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/energyanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/energyanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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-DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/energyanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settle.cpp.o -MF CMakeFiles/mdlib-test.dir/settle.cpp.o.d -o CMakeFiles/mdlib-test.dir/settle.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/settle.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settletestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/settletestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/settletestdata.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/settletestdata.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem 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+make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 74%] Built target mdrun_test_infrastructure +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include 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-I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem 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-I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 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/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/tests/simd_math.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant 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-I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests/insert_molecules.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/correlationfunctions/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/expfit.cpp.o -MF CMakeFiles/correlations-test.dir/expfit.cpp.o.d -o CMakeFiles/correlations-test.dir/expfit.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/correlationfunctions/tests/expfit.cpp /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test.dir/depend -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/correlationfunctions/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/ewald/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o -MF CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/ewald/tests/pmesplinespreadtest.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tools/tests/CMakeFiles/tool-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tools/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem 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'/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include 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-I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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/usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 76%] Built target topology-test +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tools/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include 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/usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD 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/usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 77%] Built target energyanalysis-test -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/selection/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/nbsearch.cpp.o -MF CMakeFiles/selection-test.dir/nbsearch.cpp.o.d -o CMakeFiles/selection-test.dir/nbsearch.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/selection/tests/nbsearch.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include 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/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/selection/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem 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-I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/neldermead.cpp.o -MF CMakeFiles/math-test.dir/neldermead.cpp.o.d -o CMakeFiles/math-test.dir/neldermead.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/math/tests/neldermead.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx2-test.dir/link.d 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../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include 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-Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests/readir.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests/solvate.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/leapfrogtestdata.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx3-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdtypes/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdtypes-test.dir/link.txt --verbose=1 +[ 76%] Built target pdb2gmx1-test +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem 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-MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/cstringutil.cpp.o -MF CMakeFiles/utility-test.dir/cstringutil.cpp.o.d -o CMakeFiles/utility-test.dir/cstringutil.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/cstringutil.cpp +[ 77%] Built target pdb2gmx2-test +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/ewald/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o -MF CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o.d -o CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/ewald/tests/pmetestcommon.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tools/tests && /usr/bin/cmake -E cmake_link_script 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-I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 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-g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o -MF CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o.d -o CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/defaultinitializationallocator.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/selection/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/poscalc.cpp.o -MF CMakeFiles/selection-test.dir/poscalc.cpp.o.d -o CMakeFiles/selection-test.dir/poscalc.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/selection/tests/poscalc.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/readinp.cpp.o -MF CMakeFiles/fileio-test.dir/readinp.cpp.o.d -o CMakeFiles/fileio-test.dir/readinp.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/fileio/tests/readinp.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/depend +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o -MF CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o.d -o CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/parrinellorahman.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/DependInfo.cmake "--color=" +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gpu_utils-test.dir/link.d "CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o" "CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o" "CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o" "CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o" "CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o" "CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o" "CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gpu_utils-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 78%] Built target gpu_utils-test +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settle.cpp.o -MF CMakeFiles/mdlib-test.dir/settle.cpp.o.d -o CMakeFiles/mdlib-test.dir/settle.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/settle.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem 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-DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include 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/build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem 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-I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD 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src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem 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-Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o -MF CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o.d -o CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/multiple_time_stepping.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem 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CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/mimic.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem 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-I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest 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/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD 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-[ 80%] Built target pdb2gmx2-test -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include 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-I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o -MF CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o.d -o CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/coordinateio/tests/setstarttime.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/awh-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/options-test.dir/link.d "CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o" "CMakeFiles/options-test.dir/filenameoption.cpp.o" "CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o" "CMakeFiles/options-test.dir/option.cpp.o" "CMakeFiles/options-test.dir/optionsassigner.cpp.o" "CMakeFiles/options-test.dir/repeatingsection.cpp.o" "CMakeFiles/options-test.dir/timeunitmanager.cpp.o" "CMakeFiles/options-test.dir/treesupport.cpp.o" "CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/options-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 80%] Built target options-test -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem 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src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/settimestep.cpp.o -MF CMakeFiles/coordinateio-test.dir/settimestep.cpp.o.d -o CMakeFiles/coordinateio-test.dir/settimestep.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/coordinateio/tests/settimestep.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include 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-Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/swapcoords.cpp.o -MF CMakeFiles/mdrun-test.dir/swapcoords.cpp.o.d -o CMakeFiles/mdrun-test.dir/swapcoords.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/swapcoords.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/minimize.cpp.o -MF CMakeFiles/minimize-test.dir/minimize.cpp.o.d -o CMakeFiles/minimize-test.dir/minimize.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/minimize.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4_math.cpp.o -MF CMakeFiles/simd-test.dir/simd4_math.cpp.o.d -o CMakeFiles/simd-test.dir/simd4_math.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/simd/tests/simd4_math.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxpreprocess-test.dir/link.txt --verbose=1 +cd 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src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o -MF CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o.d -o CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/simd/tests/simd4_vector_operations.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests 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/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem 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-DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/mimic.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include 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/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include 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-I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include 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-Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/simple_mdrun.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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CMakeFiles/options-test.dir/link.txt --verbose=1 /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/DependInfo.cmake "--color=" +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 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/build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/shake.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem 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-I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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src/gromacs/utility/tests/CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -MF CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o.d -o CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/keyvaluetreeserializer.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o -MF CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o.d -o CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/keyvaluetreetransform.cpp +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 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-I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest 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-I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/rerun.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/multisimtest.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem 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src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tools/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/tool-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/replicaexchange_equivalence.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/simd-test.dir/link.d "CMakeFiles/simd-test.dir/base.cpp.o" "CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o" "CMakeFiles/simd-test.dir/scalar.cpp.o" "CMakeFiles/simd-test.dir/scalar_util.cpp.o" "CMakeFiles/simd-test.dir/scalar_math.cpp.o" "CMakeFiles/simd-test.dir/simd.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o" "CMakeFiles/simd-test.dir/simd_integer.cpp.o" "CMakeFiles/simd-test.dir/simd_math.cpp.o" "CMakeFiles/simd-test.dir/simd_memory.cpp.o" "CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/simd4.cpp.o" "CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd4_math.cpp.o" "CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/simd-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 82%] Built target simd-test +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/simple_mdrun.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem 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-I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem 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-I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/periodicactions.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/textwriter.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-output-test.dir/link.d "CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o" "CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o" "CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o" "CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o" "CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-output-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/coordinateio-test.dir/link.d "CMakeFiles/coordinateio-test.dir/builder.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o" "CMakeFiles/coordinateio-test.dir/register.cpp.o" "CMakeFiles/coordinateio-test.dir/requirements.cpp.o" "CMakeFiles/coordinateio-test.dir/setatoms.cpp.o" "CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o" "CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o" "CMakeFiles/coordinateio-test.dir/settimestep.cpp.o" "CMakeFiles/coordinateio-test.dir/testmodule.cpp.o" "CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/coordinateio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 82%] Built target tool-test -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/periodicactions_coupling.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 84%] Built target coordinateio-test +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +[ 84%] Built target mdrun-output-test +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/strconvert.cpp.o -MF CMakeFiles/utility-test.dir/strconvert.cpp.o.d -o CMakeFiles/utility-test.dir/strconvert.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/strconvert.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/depend +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o -MF CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o.d -o CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/stringtoenumvalueconverter.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/periodicactions.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include 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-DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o.d 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/leapfrogtestrunners_gpu.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o -MF CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o.d -o CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/mdgpugraph.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-io-test.dir/link.d "CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o" "CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o" "CMakeFiles/mdrun-io-test.dir/grompp.cpp.o" "CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o" "CMakeFiles/mdrun-io-test.dir/termination.cpp.o" "CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-io-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 85%] Built target mdrun-io-test +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem 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-o CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/settletestrunners_gpu.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o -MF CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o.d -o CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/wholemoleculetransform.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/typetraits.cpp.o -MF CMakeFiles/utility-test.dir/typetraits.cpp.o.d -o CMakeFiles/utility-test.dir/typetraits.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/typetraits.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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/build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/pull_rotation.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem 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-Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/simulator.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat 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/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a 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-Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/simd/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/simd-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/coordinateio-test.dir/link.txt --verbose=1 +[ 85%] Built target mdrun-multisim-replex-test +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem 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api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/context.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/context.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/context.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests/context.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests/runner.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/status.cpp.o -MF CMakeFiles/gmxapi-test.dir/status.cpp.o.d -o CMakeFiles/gmxapi-test.dir/status.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests/status.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -MF CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o.d -o CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests/stopsignaler.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/simd-test.dir/link.d "CMakeFiles/simd-test.dir/base.cpp.o" 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/usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/coordinateio-test.dir/link.d "CMakeFiles/coordinateio-test.dir/builder.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o" "CMakeFiles/coordinateio-test.dir/register.cpp.o" "CMakeFiles/coordinateio-test.dir/requirements.cpp.o" "CMakeFiles/coordinateio-test.dir/setatoms.cpp.o" "CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o" "CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o" "CMakeFiles/coordinateio-test.dir/settimestep.cpp.o" 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-I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/restraint.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/restraint.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/restraint.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests/restraint.cpp -[ 85%] Built target coordinateio-test -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests/runner.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include 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-Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests/status.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-test.dir/link.txt --verbose=1 /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/DependInfo.cmake "--color=" @@ -225773,80 +225870,89 @@ /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem 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-DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests/stopsignaler.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests/runner.cpp /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/depend -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/selection/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/selection-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/DependInfo.cmake "--color=" -[ 86%] Built target mdrun-single-rank-algorithms-test -cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests/runner.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-test.dir/link.d "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" "CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" "CMakeFiles/mdrun-test.dir/freezegroups.cpp.o" "CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o" "CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o" "CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/system.cpp.o -MF CMakeFiles/gmxapi-test.dir/system.cpp.o.d -o CMakeFiles/gmxapi-test.dir/system.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests/system.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem 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-I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-test.dir/link.d 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -MF CMakeFiles/nblib-setup-test.dir/interactions.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/tests/interactions.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-pme-test.dir/link.d "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 86%] Built target mdrun-mpi-pme-test cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem 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-I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 86%] Built target fileio-test -cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include 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-isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/molecules.cpp.o -MF CMakeFiles/nblib-setup-test.dir/molecules.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/tests/molecules.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" 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"CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-non-integrator-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 88%] Built target mdrun-non-integrator-test +cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem 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"CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o" "CMakeFiles/mdlib-test.dir/energyoutput.cpp.o" "CMakeFiles/mdlib-test.dir/expanded.cpp.o" "CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o" "CMakeFiles/mdlib-test.dir/langevin.cpp.o" "CMakeFiles/mdlib-test.dir/langevintestdata.cpp.o" "CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrog.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o" "CMakeFiles/mdlib-test.dir/settle.cpp.o" "CMakeFiles/mdlib-test.dir/settletestdata.cpp.o" "CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/shake.cpp.o" "CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o" "CMakeFiles/mdlib-test.dir/updategroups.cpp.o" "CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o" "CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o" "CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o" "CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o" "CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdlib-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 89%] Built target mdlib-test +cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp /usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/DependInfo.cmake "--color=" @@ -225854,126 +225960,74 @@ /usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/bondtypes.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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/build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" 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cmake_link_script CMakeFiles/mdrun-coordination-coupling-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/util/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src 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/build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/util/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 86%] Built target mdrun-mpi-test -cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -MF CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/tests/pbcholder.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/workflow-details-test.dir/link.d "CMakeFiles/workflow-details-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 88%] Built target workflow-details-test -cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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"CMakeFiles/workflow-details-mpi-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-mpi-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 88%] Built target workflow-details-mpi-test -cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/helpers.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-non-integrator-test.dir/link.d "CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-non-integrator-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 89%] Built target mdrun-non-integrator-test cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/listedtesthelpers.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-pme-test.dir/link.d "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 90%] Built target mdrun-mpi-pme-test -cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/kernels.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o -MF CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/tests/nbnxmsetup.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 90%] Built target mdrun-multisim-replex-test -cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/typetests.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/topology.cpp.o -MF CMakeFiles/nblib-setup-test.dir/topology.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/topology.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/tests/topology.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/conversions.cpp /usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 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/build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/kernels.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/util/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests 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../../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 90%] Built target workflow-details-mpi-test +/usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/commandline/tests 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/commandline/tests/cmdlineprogramcontext.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat 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mdrun-coordination-basic-test -cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests 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-Wl,--dependency-file=CMakeFiles/mdrun-coordination-coupling-test.dir/link.d "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-coupling-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' [ 92%] Built target mdrun-coordination-coupling-test -cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/conversions.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/shiftforces.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/plumed/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o -MF CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o.d -o CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/plumed/tests/plumedTestUtils.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-tpr-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-util-test.dir/link.d "CMakeFiles/nblib-util-test.dir/setup.cpp.o" "CMakeFiles/nblib-util-test.dir/traits.cpp.o" "CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-util-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 92%] Built target nblib-util-test -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/filenm.cpp.o -MF CMakeFiles/commandline-test.dir/filenm.cpp.o.d -o CMakeFiles/commandline-test.dir/filenm.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/commandline/tests/filenm.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-constraints-test.dir/link.d "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-constraints-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 92%] Built target mdrun-coordination-constraints-test -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/pargs.cpp.o -MF CMakeFiles/commandline-test.dir/pargs.cpp.o.d -o CMakeFiles/commandline-test.dir/pargs.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/commandline/tests/pargs.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxapi-test.dir/link.d "CMakeFiles/gmxapi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o" "CMakeFiles/gmxapi-test.dir/system.cpp.o" "CMakeFiles/gmxapi-test.dir/version.cpp.o" "CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 92%] Built target gmxapi-test -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-tpr-test.dir/link.d "CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o" "CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-tpr-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/depend -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-simulator-comparison-test.dir/link.txt --verbose=1 make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/DependInfo.cmake "--color=" -[ 92%] Built target nblib-tpr-test -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +[ 92%] Built target mdrun-coordination-constraints-test +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/plumed/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/transformations.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o -MF CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdrunutility/tests/mdmodulesnotifier.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -MF CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdrunutility/tests/threadaffinity.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/plumed/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi-mpi-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 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-f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/DependInfo.cmake "--color=" @@ -225981,117 +226035,141 @@ /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection 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-I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem 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/usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 92%] Built target gmxapi-mpi-test +cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi-mpi-test.dir/link.txt --verbose=1 /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.3/build/mpi 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/build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/moduletest.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem 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-Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-util-test.dir/link.d "CMakeFiles/nblib-util-test.dir/setup.cpp.o" "CMakeFiles/nblib-util-test.dir/traits.cpp.o" "CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-util-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxapi-test.dir/link.d "CMakeFiles/gmxapi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o" "CMakeFiles/gmxapi-test.dir/system.cpp.o" "CMakeFiles/gmxapi-test.dir/version.cpp.o" "CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 92%] Built target nblib-util-test +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/angle.cpp +[ 92%] Built target gmxapi-test +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src 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-Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/clustsize.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/cmdlinerunner.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/convert_trj.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-integration-test.dir/link.d 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"CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 93%] Built target nblib-integration-test -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/distance.cpp +[ 92%] Built target mdrun-simulator-comparison-test +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/convert_trj.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-rotation-test.dir/link.d "CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o" "CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-rotation-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 93%] Built target mdrun-rotation-test +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/distance.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/dssp.cpp +[ 92%] Built target mdrun-rotation-test +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/onlinehelp/tests/helpmanager.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integration-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/onlinehelp/tests/helpwritercontext.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integrator-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include 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-Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/commandline/tests/cmdlinemodulemanager.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/extract_cluster.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-vsites-test.dir/link.d "CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 93%] Built target mdrun-vsites-test cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/freevolume.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-integration-test.dir/link.d "CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o" "CMakeFiles/nblib-integration-test.dir/simstate.cpp.o" 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../../../bin/nblib-integrator-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 93%] Built target nblib-integration-test cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/gyrate.cpp +[ 93%] Built target nblib-integrator-test +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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-isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/commandline/tests/cmdlinemodulemanagertest.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrunutility-mpi-test.dir/link.d "CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o" "CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/unionfind.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 93%] Built target mdrunutility-mpi-test cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-mpi-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/selection/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/selection-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrunutility-test.dir/link.d "CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o" "CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o" "CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' [ 93%] Built target mdrunutility-test -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-fep-test.dir/link.d "CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o" "CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o" "CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-fep-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/selection-test.dir/link.d "CMakeFiles/selection-test.dir/indexutil.cpp.o" "CMakeFiles/selection-test.dir/nbsearch.cpp.o" "CMakeFiles/selection-test.dir/poscalc.cpp.o" "CMakeFiles/selection-test.dir/selectioncollection.cpp.o" "CMakeFiles/selection-test.dir/selectionoption.cpp.o" "CMakeFiles/selection-test.dir/toputils.cpp.o" "CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/selection-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 93%] Built target mdrun-fep-test +[ 93%] Built target selection-test +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' [ 93%] Built target mdrun-multisim-replex-equivalence-test -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/math/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/math-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/onlinehelp-test.dir/link.d "CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o" "CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/onlinehelp-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' [ 93%] Built target onlinehelp-test -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrunutility-mpi-test.dir/link.d "CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o" "CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 93%] Built target mdrunutility-mpi-test +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/plumed/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/plumed_md-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/utility-test.dir/link.d "CMakeFiles/utility-test.dir/alignedallocator.cpp.o" "CMakeFiles/utility-test.dir/arrayref.cpp.o" "CMakeFiles/utility-test.dir/booltype.cpp.o" "CMakeFiles/utility-test.dir/bitmask32.cpp.o" "CMakeFiles/utility-test.dir/bitmask64.cpp.o" "CMakeFiles/utility-test.dir/bitmask128.cpp.o" "CMakeFiles/utility-test.dir/cstringutil.cpp.o" "CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o" "CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o" "CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o" "CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o" "CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o" "CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o" "CMakeFiles/utility-test.dir/listoflists.cpp.o" "CMakeFiles/utility-test.dir/logger.cpp.o" "CMakeFiles/utility-test.dir/message_string_collector.cpp.o" "CMakeFiles/utility-test.dir/path.cpp.o" "CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o" "CMakeFiles/utility-test.dir/range.cpp.o" "CMakeFiles/utility-test.dir/scope_guard.cpp.o" "CMakeFiles/utility-test.dir/strconvert.cpp.o" "CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o" "CMakeFiles/utility-test.dir/stringutil.cpp.o" "CMakeFiles/utility-test.dir/template_mp.cpp.o" "CMakeFiles/utility-test.dir/textreader.cpp.o" "CMakeFiles/utility-test.dir/textwriter.cpp.o" "CMakeFiles/utility-test.dir/typetraits.cpp.o" "CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-fep-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/plumed_md-test.dir/link.d "CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o" "CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o" "CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/plumed_md-test ../../../../../lib/libtestutils.a ../../../../../lib/libmdrun_test_infrastructure.a -ldl ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/math-test.dir/link.d "CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o" "CMakeFiles/math-test.dir/boxmatrix.cpp.o" "CMakeFiles/math-test.dir/complex.cpp.o" "CMakeFiles/math-test.dir/coordinatetransformation.cpp.o" "CMakeFiles/math-test.dir/densityfit.cpp.o" "CMakeFiles/math-test.dir/dofit.cpp.o" "CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o" "CMakeFiles/math-test.dir/functions.cpp.o" "CMakeFiles/math-test.dir/gausstransform.cpp.o" "CMakeFiles/math-test.dir/densityfittingforce.cpp.o" "CMakeFiles/math-test.dir/invertmatrix.cpp.o" "CMakeFiles/math-test.dir/matrix.cpp.o" "CMakeFiles/math-test.dir/multidimarray.cpp.o" "CMakeFiles/math-test.dir/neldermead.cpp.o" "CMakeFiles/math-test.dir/optimization.cpp.o" "CMakeFiles/math-test.dir/paddedvector.cpp.o" "CMakeFiles/math-test.dir/vectypes.cpp.o" "CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/math-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +[ 93%] Built target plumed_md-test +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-fep-test.dir/link.d "CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o" "CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o" "CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-fep-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 93%] Built target mdrun-fep-test +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/utility-test.dir/link.d "CMakeFiles/utility-test.dir/alignedallocator.cpp.o" "CMakeFiles/utility-test.dir/arrayref.cpp.o" "CMakeFiles/utility-test.dir/booltype.cpp.o" "CMakeFiles/utility-test.dir/bitmask32.cpp.o" "CMakeFiles/utility-test.dir/bitmask64.cpp.o" "CMakeFiles/utility-test.dir/bitmask128.cpp.o" "CMakeFiles/utility-test.dir/cstringutil.cpp.o" "CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o" "CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o" "CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o" "CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o" "CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o" "CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o" "CMakeFiles/utility-test.dir/listoflists.cpp.o" "CMakeFiles/utility-test.dir/logger.cpp.o" "CMakeFiles/utility-test.dir/message_string_collector.cpp.o" "CMakeFiles/utility-test.dir/path.cpp.o" "CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o" "CMakeFiles/utility-test.dir/range.cpp.o" "CMakeFiles/utility-test.dir/scope_guard.cpp.o" "CMakeFiles/utility-test.dir/strconvert.cpp.o" "CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o" "CMakeFiles/utility-test.dir/stringutil.cpp.o" "CMakeFiles/utility-test.dir/template_mp.cpp.o" "CMakeFiles/utility-test.dir/textreader.cpp.o" "CMakeFiles/utility-test.dir/textwriter.cpp.o" "CMakeFiles/utility-test.dir/typetraits.cpp.o" "CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' [ 94%] Built target utility-test -[ 96%] Built target math-test cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-pull-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/commandline/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/commandline-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/plumed/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/plumed_md-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-pull-test.dir/link.d "CMakeFiles/mdrun-pull-test.dir/pull.cpp.o" "CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-pull-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 96%] Built target mdrun-pull-test +[ 94%] Built target mdrun-pull-test +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/commandline/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/commandline-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/commandline-test.dir/link.d "CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o" "CMakeFiles/commandline-test.dir/filenm.cpp.o" "CMakeFiles/commandline-test.dir/pargs.cpp.o" "CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/commandline-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 96%] Built target commandline-test -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/plumed_md-test.dir/link.d "CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o" "CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o" "CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/plumed_md-test ../../../../../lib/libtestutils.a ../../../../../lib/libmdrun_test_infrastructure.a -ldl ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 96%] Built target plumed_md-test -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/analysisdata-test.dir/link.d "CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o" "CMakeFiles/analysisdata-test.dir/arraydata.cpp.o" "CMakeFiles/analysisdata-test.dir/average.cpp.o" "CMakeFiles/analysisdata-test.dir/histogram.cpp.o" "CMakeFiles/analysisdata-test.dir/lifetime.cpp.o" "CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/analysisdata-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 96%] Built target analysisdata-test +[ 94%] Built target commandline-test +[ 94%] Built target analysisdata-test cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-setup-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-setup-test.dir/link.d "CMakeFiles/nblib-setup-test.dir/box.cpp.o" "CMakeFiles/nblib-setup-test.dir/interactions.cpp.o" "CMakeFiles/nblib-setup-test.dir/particletype.cpp.o" "CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o" "CMakeFiles/nblib-setup-test.dir/molecules.cpp.o" "CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o" "CMakeFiles/nblib-setup-test.dir/topology.cpp.o" "CMakeFiles/nblib-setup-test.dir/virials.cpp.o" "CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-setup-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 97%] Built target nblib-setup-test +[ 96%] Built target nblib-setup-test /usr/bin/make -f api/nblib/CMakeFiles/nblib-tests.dir/build.make api/nblib/CMakeFiles/nblib-tests.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/CMakeFiles/nblib-tests.dir/DependInfo.cmake "--color=" @@ -226100,15 +226178,19 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib-tests.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 97%] Built target nblib-tests +[ 96%] Built target nblib-tests cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-listed-forces-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-listed-forces-test.dir/link.d "CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-listed-forces-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 97%] Built target nblib-listed-forces-test +[ 96%] Built target nblib-listed-forces-test cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/trajectoryanalysis-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/math/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/math-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/math-test.dir/link.d "CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o" "CMakeFiles/math-test.dir/boxmatrix.cpp.o" "CMakeFiles/math-test.dir/complex.cpp.o" "CMakeFiles/math-test.dir/coordinatetransformation.cpp.o" "CMakeFiles/math-test.dir/densityfit.cpp.o" "CMakeFiles/math-test.dir/dofit.cpp.o" "CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o" "CMakeFiles/math-test.dir/functions.cpp.o" "CMakeFiles/math-test.dir/gausstransform.cpp.o" "CMakeFiles/math-test.dir/densityfittingforce.cpp.o" "CMakeFiles/math-test.dir/invertmatrix.cpp.o" "CMakeFiles/math-test.dir/matrix.cpp.o" "CMakeFiles/math-test.dir/multidimarray.cpp.o" "CMakeFiles/math-test.dir/neldermead.cpp.o" "CMakeFiles/math-test.dir/optimization.cpp.o" "CMakeFiles/math-test.dir/paddedvector.cpp.o" "CMakeFiles/math-test.dir/vectypes.cpp.o" "CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/math-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/trajectoryanalysis-test.dir/link.d "CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/trajectoryanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' [100%] Built target trajectoryanalysis-test +[100%] Built target math-test /usr/bin/make -f CMakeFiles/tests.dir/build.make CMakeFiles/tests.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/CMakeFiles/tests.dir/DependInfo.cmake "--color=" @@ -226178,7 +226260,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to 1904060295 +1: Setting the LD random seed to -543162369 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -226203,10 +226285,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.008 0.004 198.1 +1: Time: 2.357 1.179 200.0 1: (ns/day) (hour/ns) -1: Performance: 123.581 0.194 -1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (247 ms) +1: Performance: 0.429 55.883 +1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (1643 ms) 1: [ RUN ] GmxApiTest.RunnerBasicMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -226239,7 +226321,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to 2124695519 +1: Setting the LD random seed to 2146593015 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -226264,10 +226346,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.012 0.006 198.7 +1: Time: 2.621 1.311 200.0 1: (ns/day) (hour/ns) -1: Performance: 81.287 0.295 -1: [ OK ] GmxApiTest.RunnerBasicMD (259 ms) +1: Performance: 0.386 62.134 +1: [ OK ] GmxApiTest.RunnerBasicMD (1572 ms) 1: [ RUN ] GmxApiTest.RunnerReinitialize 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -226304,7 +226386,7 @@ 1: 1: Received the remote INT/TERM signal, stopping within 200 steps 1: -1: Setting the LD random seed to -262307 +1: Setting the LD random seed to -604099673 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -226329,9 +226411,9 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 1.459 0.730 200.0 +1: Time: 3.138 1.569 200.0 1: (ns/day) (hour/ns) -1: Performance: 4.856 4.942 +1: Performance: 2.258 10.627 1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 @@ -226350,10 +226432,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 1.933 0.966 200.0 +1: Time: 2.323 1.162 200.0 1: (ns/day) (hour/ns) -1: Performance: 3.667 6.545 -1: [ OK ] GmxApiTest.RunnerReinitialize (2004 ms) +1: Performance: 3.051 7.867 +1: [ OK ] GmxApiTest.RunnerReinitialize (3334 ms) 1: [ RUN ] GmxApiTest.RunnerChainedMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -226386,7 +226468,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -3252225 +1: Setting the LD random seed to -101744641 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -226411,9 +226493,9 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.009 0.005 198.1 +1: Time: 2.591 1.296 200.0 1: (ns/day) (hour/ns) -1: Performance: 112.401 0.214 +1: Performance: 0.391 61.423 1: trr version: GMX_trn_file (single precision) 1: 1: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -226453,11 +226535,11 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.008 0.004 198.9 +1: Time: 1.372 0.686 200.0 1: (ns/day) (hour/ns) -1: Performance: 121.690 0.197 +1: Performance: 0.738 32.531 1: -1: [ OK ] GmxApiTest.RunnerChainedMD (250 ms) +1: [ OK ] GmxApiTest.RunnerChainedMD (2244 ms) 1: [ RUN ] GmxApiTest.Status 1: [ OK ] GmxApiTest.Status (0 ms) 1: [ RUN ] GmxApiTest.ApiRunnerStopSignalClient @@ -226492,7 +226574,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 4 steps, 0.0 ps. -1: Setting the LD random seed to 2063261551 +1: Setting the LD random seed to -71937 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -226517,9 +226599,9 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.011 0.005 197.6 +1: Time: 2.083 1.042 200.0 1: (ns/day) (hour/ns) -1: Performance: 156.217 0.154 +1: Performance: 0.810 29.633 1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 1: Overriding nsteps with value passed on the command line: 4 steps, 0.00781 ps @@ -226538,10 +226620,10 @@ 1: 4 steps, 0.0 ps. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.012 0.006 198.5 +1: Time: 0.102 0.051 199.8 1: (ns/day) (hour/ns) -1: Performance: 57.439 0.418 -1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (288 ms) +1: Performance: 6.592 3.641 +1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (1522 ms) 1: [ RUN ] GmxApiTest.SystemConstruction 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -226560,7 +226642,7 @@ 1: 1: 1: There were 2 NOTEs -1: Setting the LD random seed to -746618915 +1: Setting the LD random seed to -149463625 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -226581,17 +226663,17 @@ 1: Note that mdrun will redetermine rlist based on the actual pair-list setup 1: 1: This run will generate roughly 0 Mb of data -1: [ OK ] GmxApiTest.SystemConstruction (216 ms) +1: [ OK ] GmxApiTest.SystemConstruction (222 ms) 1: [ RUN ] GmxApiTest.SaneVersionComparisons 1: [ OK ] GmxApiTest.SaneVersionComparisons (0 ms) 1: [ RUN ] GmxApiTest.VersionNamed0_1_Features 1: [ OK ] GmxApiTest.VersionNamed0_1_Features (0 ms) -1: [----------] 9 tests from GmxApiTest (3268 ms total) +1: [----------] 9 tests from GmxApiTest (10540 ms total) 1: 1: [----------] Global test environment tear-down -1: [==========] 9 tests from 1 test suite ran. (3291 ms total) +1: [==========] 9 tests from 1 test suite ran. (10564 ms total) 1: [ PASSED ] 9 tests. - 1/96 Test #1: GmxapiExternalInterfaceTests ................. Passed 3.48 sec + 1/96 Test #1: GmxapiExternalInterfaceTests ................. Passed 10.86 sec test 2 Start 2: GmxapiMpiTests @@ -226602,16 +226684,16 @@ 2: [----------] Global test environment set-up. 2: [----------] 13 tests from GmxApiTest 2: [ RUN ] GmxApiTest.AllContext -2: [ OK ] GmxApiTest.AllContext (40 ms) +2: [ OK ] GmxApiTest.AllContext (33 ms) 2: [ RUN ] GmxApiTest.NullContext 2: [ OK ] GmxApiTest.NullContext (0 ms) 2: [ RUN ] GmxApiTest.MpiWorldContext -2: [ OK ] GmxApiTest.MpiWorldContext (35 ms) +2: [ OK ] GmxApiTest.MpiWorldContext (26 ms) 2: [ RUN ] GmxApiTest.MpiSplitContext -2: [ OK ] GmxApiTest.MpiSplitContext (31 ms) +2: [ OK ] GmxApiTest.MpiSplitContext (35 ms) 2: [ RUN ] GmxApiTest.ApiRunnerRestrainedMD -2: Setting the LD random seed to -554176513 -2: Setting the LD random seed to 1006624639 +2: Setting the LD random seed to 2144206835 +2: Setting the LD random seed to -2098571 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: @@ -226621,20 +226703,27 @@ 2: 2: Generated 331705 of the 331705 1-4 parameter combinations 2: +2: Generated 331705 of the 331705 1-4 parameter combinations +2: 2: Excluding 2 bonded neighbours molecule type 'SOL' 2: 2: Excluding 3 bonded neighbours molecule type 'methane' 2: -2: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/spc_and_methane.gro' -2: -2: Generated 331705 of the 331705 1-4 parameter combinations -2: 2: Excluding 2 bonded neighbours molecule type 'SOL' 2: 2: Excluding 3 bonded neighbours molecule type 'methane' 2: 2: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/spc_and_methane.gro' 2: +2: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/spc_and_methane.gro' +2: +2: NOTE 1 [file spc_and_methane.top, line 33]: +2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an +2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times +2: the time step of 2.0e-03 ps. +2: Maybe you forgot to change the constraints mdp option. +2: +2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times @@ -226645,6 +226734,9 @@ 2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: +2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +2: Number of degrees of freedom in T-Coupling group System is 18.00 +2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 2: 2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm @@ -226653,6 +226745,9 @@ 2: 2: This run will generate roughly 0 Mb of data 2: +2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm +2: +2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerRestrainedMD_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. @@ -226661,16 +226756,6 @@ 2: 2: There were 2 NOTEs 2: -2: NOTE 1 [file spc_and_methane.top, line 33]: -2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an -2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times -2: the time step of 2.0e-03 ps. -2: Maybe you forgot to change the constraints mdp option. -2: -2: Number of degrees of freedom in T-Coupling group System is 18.00 -2: -2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerRestrainedMD_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. @@ -226678,9 +226763,6 @@ 2: 2: 2: There were 2 NOTEs -2: -2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm -2: 2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm 2: 2: Note that mdrun will redetermine rlist based on the actual pair-list setup @@ -226703,23 +226785,23 @@ 2: 2: Writing final coordinates. 2: -2: NOTE: 48 % of the run time was spent communicating energies, +2: NOTE: 49 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.045 0.011 396.2 +2: Time: 0.081 0.020 398.4 2: (ns/day) (hour/ns) -2: Performance: 44.424 0.540 -2: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (340 ms) +2: Performance: 24.757 0.969 +2: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (611 ms) 2: [ RUN ] GmxApiTest.RunnerBasicMD -2: Setting the LD random seed to 2012413613 -2: Setting the LD random seed to -184681989 +2: Setting the LD random seed to -27805773 +2: Setting the LD random seed to -262148 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations +2: Generating 1-4 interactions: fudge = 0.5 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 -2: Generating 1-4 interactions: fudge = 0.5 2: 2: Generated 331705 of the 331705 1-4 parameter combinations 2: @@ -226729,21 +226811,14 @@ 2: 2: Excluding 3 bonded neighbours molecule type 'methane' 2: +2: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/spc_and_methane.gro' +2: 2: Excluding 2 bonded neighbours molecule type 'SOL' 2: 2: Excluding 3 bonded neighbours molecule type 'methane' 2: 2: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/spc_and_methane.gro' 2: -2: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/spc_and_methane.gro' -2: -2: NOTE 1 [file spc_and_methane.top, line 33]: -2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an -2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times -2: the time step of 2.0e-03 ps. -2: Maybe you forgot to change the constraints mdp option. -2: -2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times @@ -226751,9 +226826,6 @@ 2: Maybe you forgot to change the constraints mdp option. 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 -2: Number of degrees of freedom in T-Coupling group System is 18.00 -2: -2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: @@ -226765,13 +226837,6 @@ 2: 2: This run will generate roughly 0 Mb of data 2: -2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm -2: -2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm -2: -2: Note that mdrun will redetermine rlist based on the actual pair-list setup -2: -2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. @@ -226780,12 +226845,29 @@ 2: 2: There were 2 NOTEs 2: +2: NOTE 1 [file spc_and_methane.top, line 33]: +2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an +2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times +2: the time step of 2.0e-03 ps. +2: Maybe you forgot to change the constraints mdp option. +2: +2: Number of degrees of freedom in T-Coupling group System is 18.00 +2: +2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +2: +2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm +2: +2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm +2: +2: Note that mdrun will redetermine rlist based on the actual pair-list setup +2: +2: This run will generate roughly 0 Mb of data +2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. 2: 2: -2: This run will generate roughly 0 Mb of data 2: 2: There were 2 NOTEs 2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -226805,23 +226887,23 @@ 2: 2: Writing final coordinates. 2: -2: NOTE: 47 % of the run time was spent communicating energies, +2: NOTE: 49 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.032 0.008 394.6 +2: Time: 0.067 0.017 398.1 2: (ns/day) (hour/ns) -2: Performance: 63.128 0.380 -2: [ OK ] GmxApiTest.RunnerBasicMD (343 ms) +2: Performance: 30.264 0.793 +2: [ OK ] GmxApiTest.RunnerBasicMD (297 ms) 2: [ RUN ] GmxApiTest.RunnerReinitialize -2: Setting the LD random seed to -5809945 -2: Setting the LD random seed to 2120181756 +2: Setting the LD random seed to -1107350273 +2: Setting the LD random seed to -1409321001 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations +2: Generating 1-4 interactions: fudge = 0.5 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 -2: Generating 1-4 interactions: fudge = 0.5 2: 2: Generated 331705 of the 331705 1-4 parameter combinations 2: @@ -226915,13 +226997,13 @@ 2: 2: Writing final coordinates. 2: -2: NOTE: 44 % of the run time was spent communicating energies, +2: NOTE: 47 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.037 0.009 395.5 +2: Time: 0.070 0.018 398.2 2: (ns/day) (hour/ns) -2: Performance: 374.468 0.064 +2: Performance: 201.674 0.119 2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 2: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 2: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 @@ -226939,17 +227021,17 @@ 2: 2: Writing final coordinates. 2: -2: NOTE: 41 % of the run time was spent communicating energies, +2: NOTE: 49 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.025 0.006 393.3 +2: Time: 0.175 0.044 398.7 2: (ns/day) (hour/ns) -2: Performance: 546.716 0.044 -2: [ OK ] GmxApiTest.RunnerReinitialize (321 ms) +2: Performance: 80.661 0.298 +2: [ OK ] GmxApiTest.RunnerReinitialize (332 ms) 2: [ RUN ] GmxApiTest.RunnerChainedMD -2: Setting the LD random seed to -59015213 -2: Setting the LD random seed to -1074299777 +2: Setting the LD random seed to -620814881 +2: Setting the LD random seed to -1283463298 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 @@ -226983,6 +227065,12 @@ 2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: +2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm +2: +2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm +2: +2: Note that mdrun will redetermine rlist based on the actual pair-list setup +2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. @@ -226991,12 +227079,6 @@ 2: 2: There were 2 NOTEs 2: -2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm -2: -2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm -2: -2: Note that mdrun will redetermine rlist based on the actual pair-list setup -2: 2: This run will generate roughly 0 Mb of data 2: 2: NOTE 1 [file spc_and_methane.top, line 33]: @@ -227041,20 +227123,25 @@ 2: 2: Writing final coordinates. 2: -2: NOTE: 47 % of the run time was spent communicating energies, +2: NOTE: 48 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: -2: trr version: GMX_trn_file (single precision) -2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.036 0.009 396.2 +2: Time: 0.058 0.015 397.8 2: (ns/day) (hour/ns) -2: Performance: 55.957 0.429 +2: Performance: 34.723 0.691 +2: trr version: GMX_trn_file (single precision) +2: 2: trr version: GMX_trn_file (single precision) -2: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 2: -2: Setting nsteps to 4 2: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +2: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +2: Input file: +2: Run start step 0 +2: Run start time 0 ps +2: Step to be made during run 2 +2: Runtime for the run 0.00390625 ps +2: Run end step 2 2: Input file: 2: Run start step 0 2: Run start time 0 ps @@ -227065,6 +227152,12 @@ 2: 2: 2: Output file: +2: Setting nsteps to 4 +2: Setting nsteps to 4 +2: Run end time 0.00390625 ps +2: +2: +2: Output file: 2: Run start step 0 2: Run start time 0 ps 2: Step to be made during run 4 @@ -227072,17 +227165,6 @@ 2: Run end step 4 2: Run end time 0.0078125 ps 2: -2: Setting nsteps to 4 -2: Input file: -2: Run start step 0 -2: Run start time 0 ps -2: Step to be made during run 2 -2: Runtime for the run 0.00390625 ps -2: Run end step 2 -2: Run end time 0.00390625 ps -2: -2: -2: Output file: 2: Run start step 0 2: Run start time 0 ps 2: Step to be made during run 4 @@ -227107,24 +227189,24 @@ 2: 2: Writing final coordinates. 2: -2: NOTE: 46 % of the run time was spent communicating energies, +2: NOTE: 50 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: -2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.018 0.005 395.3 +2: Time: 0.222 0.056 399.6 2: (ns/day) (hour/ns) -2: Performance: 110.185 0.218 +2: Performance: 9.106 2.636 +2: 2: -2: [ OK ] GmxApiTest.RunnerChainedMD (275 ms) +2: [ OK ] GmxApiTest.RunnerChainedMD (331 ms) 2: [ RUN ] GmxApiTest.Status 2: [ OK ] GmxApiTest.Status (0 ms) 2: [ RUN ] GmxApiTest.ApiRunnerStopSignalClient -2: Setting the LD random seed to 1941044719 -2: Setting the LD random seed to 1433403387 -2: Generating 1-4 interactions: fudge = 0.5 +2: Setting the LD random seed to -681713698 +2: Setting the LD random seed to -273678377 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations +2: Generating 1-4 interactions: fudge = 0.5 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 @@ -227187,6 +227269,8 @@ 2: 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: +2: This run will generate roughly 0 Mb of data +2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. @@ -227194,8 +227278,6 @@ 2: 2: 2: There were 2 NOTEs -2: -2: This run will generate roughly 0 Mb of data 2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 2: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 2: Changing nstlist from 10 to 1, rlist from 1.057 to 1 @@ -227215,20 +227297,19 @@ 2: 2: 2: Dynamic load balancing report: -2: DLB was turned on during the run due to measured imbalance. -2: Average load imbalance: 43.3%. +2: DLB was off during the run due to low measured imbalance. +2: Average load imbalance: 12.5%. 2: The balanceable part of the MD step is 9%, load imbalance is computed from this. -2: Part of the total run time spent waiting due to load imbalance: 4.0%. -2: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +2: Part of the total run time spent waiting due to load imbalance: 1.1%. 2: 2: -2: NOTE: 43 % of the run time was spent communicating energies, +2: NOTE: 48 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.030 0.008 395.3 +2: Time: 0.099 0.025 398.7 2: (ns/day) (hour/ns) -2: Performance: 111.819 0.215 +2: Performance: 33.857 0.709 2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 2: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 2: Overriding nsteps with value passed on the command line: 4 steps, 0.00781 ps @@ -227249,28 +227330,28 @@ 2: 2: Dynamic load balancing report: 2: DLB was off during the run due to low measured imbalance. -2: Average load imbalance: 28.2%. -2: The balanceable part of the MD step is 7%, load imbalance is computed from this. -2: Part of the total run time spent waiting due to load imbalance: 2.0%. +2: Average load imbalance: 7.2%. +2: The balanceable part of the MD step is 2%, load imbalance is computed from this. +2: Part of the total run time spent waiting due to load imbalance: 0.2%. 2: 2: -2: NOTE: 45 % of the run time was spent communicating energies, +2: NOTE: 49 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.018 0.005 392.3 +2: Time: 0.132 0.033 398.5 2: (ns/day) (hour/ns) -2: Performance: 72.275 0.332 -2: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (333 ms) +2: Performance: 10.174 2.359 +2: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (372 ms) 2: [ RUN ] GmxApiTest.SystemConstruction -2: Setting the LD random seed to 1801453558 -2: Setting the LD random seed to 2046279534 +2: Setting the LD random seed to -1251475471 +2: Setting the LD random seed to -11607681 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations -2: Generating 1-4 interactions: fudge = 0.5 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 +2: Generating 1-4 interactions: fudge = 0.5 2: 2: Generated 331705 of the 331705 1-4 parameter combinations 2: @@ -227330,8 +227411,6 @@ 2: 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: -2: This run will generate roughly 0 Mb of data -2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_SystemConstruction_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. @@ -227339,17 +227418,19 @@ 2: 2: 2: There were 2 NOTEs -2: [ OK ] GmxApiTest.SystemConstruction (268 ms) +2: +2: This run will generate roughly 0 Mb of data +2: [ OK ] GmxApiTest.SystemConstruction (261 ms) 2: [ RUN ] GmxApiTest.SaneVersionComparisons 2: [ OK ] GmxApiTest.SaneVersionComparisons (0 ms) 2: [ RUN ] GmxApiTest.VersionNamed0_1_Features 2: [ OK ] GmxApiTest.VersionNamed0_1_Features (0 ms) -2: [----------] 13 tests from GmxApiTest (1992 ms total) +2: [----------] 13 tests from GmxApiTest (2304 ms total) 2: 2: [----------] Global test environment tear-down -2: [==========] 13 tests from 1 test suite ran. (2034 ms total) +2: [==========] 13 tests from 1 test suite ran. (2337 ms total) 2: [ PASSED ] 13 tests. - 2/96 Test #2: GmxapiMpiTests ............................... Passed 2.32 sec + 2/96 Test #2: GmxapiMpiTests ............................... Passed 2.66 sec test 3 Start 3: GmxapiInternalInterfaceTests @@ -227377,7 +227458,7 @@ 3: 3: 3: There were 2 NOTEs -3: Setting the LD random seed to 2091876223 +3: Setting the LD random seed to -44328073 3: 3: Generated 331705 of the 331705 non-bonded parameter combinations 3: @@ -227398,7 +227479,7 @@ 3: Note that mdrun will redetermine rlist based on the actual pair-list setup 3: 3: This run will generate roughly 0 Mb of data -3: [ OK ] GmxApiTest.BuildApiWorkflowImpl (220 ms) +3: [ OK ] GmxApiTest.BuildApiWorkflowImpl (280 ms) 3: [ RUN ] GmxApiTest.CreateApiWorkflow 3: Generating 1-4 interactions: fudge = 0.5 3: @@ -227417,7 +227498,7 @@ 3: 3: 3: There were 2 NOTEs -3: Setting the LD random seed to 1867250687 +3: Setting the LD random seed to -563105843 3: 3: Generated 331705 of the 331705 non-bonded parameter combinations 3: @@ -227438,13 +227519,13 @@ 3: Note that mdrun will redetermine rlist based on the actual pair-list setup 3: 3: This run will generate roughly 0 Mb of data -3: [ OK ] GmxApiTest.CreateApiWorkflow (205 ms) -3: [----------] 2 tests from GmxApiTest (426 ms total) +3: [ OK ] GmxApiTest.CreateApiWorkflow (303 ms) +3: [----------] 2 tests from GmxApiTest (584 ms total) 3: 3: [----------] Global test environment tear-down -3: [==========] 2 tests from 1 test suite ran. (446 ms total) +3: [==========] 2 tests from 1 test suite ran. (604 ms total) 3: [ PASSED ] 2 tests. - 3/96 Test #3: GmxapiInternalInterfaceTests ................. Passed 0.64 sec + 3/96 Test #3: GmxapiInternalInterfaceTests ................. Passed 0.85 sec test 4 Start 4: GmxapiInternalsMpiTests @@ -227455,11 +227536,11 @@ 4: [----------] Global test environment set-up. 4: [----------] 2 tests from GmxApiTest 4: [ RUN ] GmxApiTest.BuildApiWorkflowImpl -4: Setting the LD random seed to -235970613 -4: Setting the LD random seed to -209719298 +4: Setting the LD random seed to 752478037 4: 4: Generated 331705 of the 331705 non-bonded parameter combinations 4: Generating 1-4 interactions: fudge = 0.5 +4: Setting the LD random seed to -142640321 4: 4: Generated 331705 of the 331705 non-bonded parameter combinations 4: Generating 1-4 interactions: fudge = 0.5 @@ -227470,14 +227551,6 @@ 4: 4: Excluding 3 bonded neighbours molecule type 'methane' 4: -4: Generated 331705 of the 331705 1-4 parameter combinations -4: -4: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/spc_and_methane.gro' -4: -4: Excluding 2 bonded neighbours molecule type 'SOL' -4: -4: Excluding 3 bonded neighbours molecule type 'methane' -4: 4: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/spc_and_methane.gro' 4: 4: NOTE 1 [file spc_and_methane.top, line 33]: @@ -227486,43 +227559,51 @@ 4: the time step of 2.0e-03 ps. 4: Maybe you forgot to change the constraints mdp option. 4: -4: -4: NOTE 1 [file spc_and_methane.top, line 33]: -4: The bond in molecule-type methane between atoms 1 C and 2 H1 has an -4: estimated oscillational period of 1.1e-02 ps, which is less than 10 times -4: the time step of 2.0e-03 ps. -4: Maybe you forgot to change the constraints mdp option. -4: -4: Number of degrees of freedom in T-Coupling group System is 18.00 4: Number of degrees of freedom in T-Coupling group System is 18.00 4: 4: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 4: -4: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -4: 4: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 4: 4: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm 4: 4: Note that mdrun will redetermine rlist based on the actual pair-list setup 4: +4: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_BuildApiWorkflowImpl_input.mdp]: +4: You are using a plain Coulomb cut-off, which might produce artifacts. +4: You might want to consider using PME electrostatics. +4: +4: +4: 4: This run will generate roughly 0 Mb of data 4: -4: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm +4: There were 2 NOTEs 4: -4: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm +4: Generated 331705 of the 331705 1-4 parameter combinations 4: -4: Note that mdrun will redetermine rlist based on the actual pair-list setup +4: Excluding 2 bonded neighbours molecule type 'SOL' 4: -4: This run will generate roughly 0 Mb of data +4: Excluding 3 bonded neighbours molecule type 'methane' 4: -4: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_BuildApiWorkflowImpl_input.mdp]: -4: You are using a plain Coulomb cut-off, which might produce artifacts. -4: You might want to consider using PME electrostatics. +4: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/spc_and_methane.gro' +4: +4: NOTE 1 [file spc_and_methane.top, line 33]: +4: The bond in molecule-type methane between atoms 1 C and 2 H1 has an +4: estimated oscillational period of 1.1e-02 ps, which is less than 10 times +4: the time step of 2.0e-03 ps. +4: Maybe you forgot to change the constraints mdp option. 4: +4: Number of degrees of freedom in T-Coupling group System is 18.00 4: +4: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 4: -4: There were 2 NOTEs +4: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm +4: +4: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm +4: +4: Note that mdrun will redetermine rlist based on the actual pair-list setup +4: +4: This run will generate roughly 0 Mb of data 4: 4: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_BuildApiWorkflowImpl_input.mdp]: 4: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -227531,30 +227612,22 @@ 4: 4: 4: There were 2 NOTEs -4: [ OK ] GmxApiTest.BuildApiWorkflowImpl (265 ms) +4: [ OK ] GmxApiTest.BuildApiWorkflowImpl (488 ms) 4: [ RUN ] GmxApiTest.CreateApiWorkflow -4: Setting the LD random seed to -355480591 -4: Setting the LD random seed to -558302468 -4: -4: Generated 331705 of the 331705 non-bonded parameter combinations -4: Generating 1-4 interactions: fudge = 0.5 +4: Setting the LD random seed to -38541329 4: 4: Generated 331705 of the 331705 non-bonded parameter combinations 4: Generating 1-4 interactions: fudge = 0.5 +4: Setting the LD random seed to -425985537 4: 4: Generated 331705 of the 331705 1-4 parameter combinations 4: -4: Generated 331705 of the 331705 1-4 parameter combinations -4: -4: Excluding 2 bonded neighbours molecule type 'SOL' -4: -4: Excluding 3 bonded neighbours molecule type 'methane' +4: Generated 331705 of the 331705 non-bonded parameter combinations 4: 4: Excluding 2 bonded neighbours molecule type 'SOL' 4: 4: Excluding 3 bonded neighbours molecule type 'methane' -4: -4: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/spc_and_methane.gro' +4: Generating 1-4 interactions: fudge = 0.5 4: 4: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/spc_and_methane.gro' 4: @@ -227568,14 +227641,6 @@ 4: 4: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 4: -4: NOTE 1 [file spc_and_methane.top, line 33]: -4: The bond in molecule-type methane between atoms 1 C and 2 H1 has an -4: estimated oscillational period of 1.1e-02 ps, which is less than 10 times -4: the time step of 2.0e-03 ps. -4: Maybe you forgot to change the constraints mdp option. -4: -4: Number of degrees of freedom in T-Coupling group System is 18.00 -4: 4: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 4: 4: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm @@ -227584,8 +227649,6 @@ 4: 4: This run will generate roughly 0 Mb of data 4: -4: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -4: 4: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_CreateApiWorkflow_input.mdp]: 4: You are using a plain Coulomb cut-off, which might produce artifacts. 4: You might want to consider using PME electrostatics. @@ -227594,13 +227657,23 @@ 4: 4: There were 2 NOTEs 4: -4: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm +4: Generated 331705 of the 331705 1-4 parameter combinations 4: -4: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm +4: Excluding 2 bonded neighbours molecule type 'SOL' 4: -4: Note that mdrun will redetermine rlist based on the actual pair-list setup +4: Excluding 3 bonded neighbours molecule type 'methane' 4: -4: This run will generate roughly 0 Mb of data +4: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/spc_and_methane.gro' +4: +4: NOTE 1 [file spc_and_methane.top, line 33]: +4: The bond in molecule-type methane between atoms 1 C and 2 H1 has an +4: estimated oscillational period of 1.1e-02 ps, which is less than 10 times +4: the time step of 2.0e-03 ps. +4: Maybe you forgot to change the constraints mdp option. +4: +4: Number of degrees of freedom in T-Coupling group System is 18.00 +4: +4: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 4: 4: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_CreateApiWorkflow_input.mdp]: 4: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -227609,13 +227682,21 @@ 4: 4: 4: There were 2 NOTEs -4: [ OK ] GmxApiTest.CreateApiWorkflow (209 ms) -4: [----------] 2 tests from GmxApiTest (475 ms total) +4: +4: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm +4: +4: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm +4: +4: Note that mdrun will redetermine rlist based on the actual pair-list setup +4: +4: This run will generate roughly 0 Mb of data +4: [ OK ] GmxApiTest.CreateApiWorkflow (327 ms) +4: [----------] 2 tests from GmxApiTest (816 ms total) 4: 4: [----------] Global test environment tear-down -4: [==========] 2 tests from 1 test suite ran. (507 ms total) +4: [==========] 2 tests from 1 test suite ran. (843 ms total) 4: [ PASSED ] 2 tests. - 4/96 Test #4: GmxapiInternalsMpiTests ...................... Passed 0.79 sec + 4/96 Test #4: GmxapiInternalsMpiTests ...................... Passed 1.13 sec test 5 Start 5: NbLibListedForcesTests @@ -228036,7 +228117,7 @@ 10: Note that mdrun will redetermine rlist based on the actual pair-list setup 10: 10: This run will generate roughly 0 Mb of data -10: [ OK ] TprReaderTest.SimDBTprIsCreated (8 ms) +10: [ OK ] TprReaderTest.SimDBTprIsCreated (11 ms) 10: [ RUN ] TprReaderTest.Spc2Reads 10: 10: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests/Testing/Temporary/TprReaderTest_Spc2Reads_input.mdp]: @@ -228155,12 +228236,12 @@ 10: 10: This run will generate roughly 0 Mb of data 10: [ OK ] TprReaderTest.FCfromTprDataWorks (5 ms) -10: [----------] 4 tests from TprReaderTest (25 ms total) +10: [----------] 4 tests from TprReaderTest (29 ms total) 10: 10: [----------] Global test environment tear-down -10: [==========] 4 tests from 1 test suite ran. (52 ms total) +10: [==========] 4 tests from 1 test suite ran. (49 ms total) 10: [ PASSED ] 4 tests. -10/96 Test #10: NbLibTprTests ................................ Passed 0.24 sec +10/96 Test #10: NbLibTprTests ................................ Passed 0.25 sec test 11 Start 11: NbLibIntegrationTests @@ -228215,7 +228296,7 @@ 11: [----------] Global test environment tear-down 11: [==========] 20 tests from 1 test suite ran. (5 ms total) 11: [ PASSED ] 20 tests. -11/96 Test #11: NbLibIntegrationTests ........................ Passed 0.32 sec +11/96 Test #11: NbLibIntegrationTests ........................ Passed 0.19 sec test 12 Start 12: NbLibIntegratorTests @@ -228232,7 +228313,7 @@ 12: [----------] Global test environment tear-down 12: [==========] 1 test from 1 test suite ran. (0 ms total) 12: [ PASSED ] 1 test. -12/96 Test #12: NbLibIntegratorTests ......................... Passed 0.19 sec +12/96 Test #12: NbLibIntegratorTests ......................... Passed 0.39 sec test 13 Start 13: TestUtilsUnitTests @@ -228262,7 +228343,7 @@ 13: [ OK ] InteractiveTestHelperTest.DetectsMissingInput (0 ms) 13: [ RUN ] InteractiveTestHelperTest.DetectsExtraInput 13: [ OK ] InteractiveTestHelperTest.DetectsExtraInput (0 ms) -13: [----------] 10 tests from InteractiveTestHelperTest (3 ms total) +13: [----------] 10 tests from InteractiveTestHelperTest (2 ms total) 13: 13: [----------] 10 tests from NameOfTestFromTupleTest 13: [ RUN ] NameOfTestFromTupleTest.WorksWithEmptyTuple @@ -228318,7 +228399,7 @@ 13: [ RUN ] ReferenceDataTest.CheckSequenceArrayRefHandlesSequenceOfCustomData 13: [ OK ] ReferenceDataTest.CheckSequenceArrayRefHandlesSequenceOfCustomData (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesIncorrectData -13: [ OK ] ReferenceDataTest.HandlesIncorrectData (0 ms) +13: [ OK ] ReferenceDataTest.HandlesIncorrectData (2 ms) 13: [ RUN ] ReferenceDataTest.HandlesIncorrectDataType 13: [ OK ] ReferenceDataTest.HandlesIncorrectDataType (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesMissingData @@ -228340,7 +228421,7 @@ 13: [ RUN ] ReferenceDataTest.HandlesAnysWithIncorrectValue 13: [ OK ] ReferenceDataTest.HandlesAnysWithIncorrectValue (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesAnysWithIncorrectType -13: [ OK ] ReferenceDataTest.HandlesAnysWithIncorrectType (0 ms) +13: [ OK ] ReferenceDataTest.HandlesAnysWithIncorrectType (1 ms) 13: [ RUN ] ReferenceDataTest.HandlesMissingReferenceDataFile 13: [ OK ] ReferenceDataTest.HandlesMissingReferenceDataFile (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesSpecialCharactersInStrings @@ -228362,16 +228443,16 @@ 13: [ RUN ] ReferenceDataTest.HandlesReadingValues 13: [ OK ] ReferenceDataTest.HandlesReadingValues (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithoutChanges -13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithoutChanges (139 ms) +13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithoutChanges (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithValueChanges -13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithValueChanges (0 ms) +13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithValueChanges (1 ms) 13: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithTypeChanges 13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithTypeChanges (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges -13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges (160 ms) +13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries 13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries (0 ms) -13: [----------] 37 tests from ReferenceDataTest (307 ms total) +13: [----------] 37 tests from ReferenceDataTest (14 ms total) 13: 13: [----------] 7 tests from FloatingPointDifferenceTest 13: [ RUN ] FloatingPointDifferenceTest.HandlesEqualValues @@ -228413,9 +228494,9 @@ 13: [----------] 4 tests from XvgTests (1 ms total) 13: 13: [----------] Global test environment tear-down -13: [==========] 75 tests from 7 test suites ran. (312 ms total) +13: [==========] 75 tests from 7 test suites ran. (18 ms total) 13: [ PASSED ] 75 tests. -13/96 Test #13: TestUtilsUnitTests ........................... Passed 0.51 sec +13/96 Test #13: TestUtilsUnitTests ........................... Passed 0.21 sec test 14 Start 14: TestUtilsMpiUnitTests @@ -229120,7 +229201,7 @@ 15: [ OK ] TreeValueTransformTest.ScopedTransformRules (0 ms) 15: [ RUN ] TreeValueTransformTest.CanAssignUserMultiValue 15: [ OK ] TreeValueTransformTest.CanAssignUserMultiValue (0 ms) -15: [----------] 7 tests from TreeValueTransformTest (1 ms total) +15: [----------] 7 tests from TreeValueTransformTest (0 ms total) 15: 15: [----------] 1 test from TreeValueTransformErrorTest 15: [ RUN ] TreeValueTransformErrorTest.ConversionError @@ -229160,10 +229241,10 @@ 15: [ RUN ] LoggerTest.LogsToMultipleStreams 15: [ OK ] LoggerTest.LogsToMultipleStreams (0 ms) 15: [ RUN ] LoggerTest.LogsToMultipleFiles -15: [ OK ] LoggerTest.LogsToMultipleFiles (0 ms) +15: [ OK ] LoggerTest.LogsToMultipleFiles (1 ms) 15: [ RUN ] LoggerTest.LogsToStreamAndFile 15: [ OK ] LoggerTest.LogsToStreamAndFile (0 ms) -15: [----------] 7 tests from LoggerTest (1 ms total) +15: [----------] 7 tests from LoggerTest (2 ms total) 15: 15: [----------] 7 tests from MessageStringCollectorTest 15: [ RUN ] MessageStringCollectorTest.CanAddAndClearMessagesNoContext @@ -229477,12 +229558,12 @@ 15: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest (0 ms total) 15: 15: [----------] Global test environment tear-down -15: [==========] 420 tests from 65 test suites ran. (9 ms total) +15: [==========] 420 tests from 65 test suites ran. (10 ms total) 15: [ PASSED ] 420 tests. 15: 15: YOU HAVE 1 DISABLED TEST 15: -15/96 Test #15: UtilityUnitTests ............................. Passed 0.22 sec +15/96 Test #15: UtilityUnitTests ............................. Passed 0.21 sec test 16 Start 16: UtilityMpiUnitTests @@ -229501,7 +229582,7 @@ 16: [----------] Global test environment tear-down 16: [==========] 2 tests from 1 test suite ran. (0 ms total) 16: [ PASSED ] 2 tests. -16/96 Test #16: UtilityMpiUnitTests .......................... Passed 0.27 sec +16/96 Test #16: UtilityMpiUnitTests .......................... Passed 0.29 sec test 17 Start 17: GmxlibTests @@ -229655,7 +229736,7 @@ 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/70 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/71 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/71 (0 ms) -17: [----------] 72 tests from NBInteraction/NonbondedFepTest (9 ms total) +17: [----------] 72 tests from NBInteraction/NonbondedFepTest (11 ms total) 17: 17: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest 17: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/0 @@ -229673,7 +229754,7 @@ 17: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (0 ms total) 17: 17: [----------] Global test environment tear-down -17: [==========] 78 tests from 2 test suites ran. (10 ms total) +17: [==========] 78 tests from 2 test suites ran. (12 ms total) 17: [ PASSED ] 78 tests. 17/96 Test #17: GmxlibTests .................................. Passed 0.22 sec test 18 @@ -229841,7 +229922,7 @@ 18: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 (0 ms) 18: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 -18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (6 ms) +18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (5 ms) 18: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (4 ms) 18: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/0 @@ -229872,23 +229953,23 @@ 18: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/12 (0 ms) 18: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/13 18: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/13 (0 ms) -18: [----------] 28 tests from WithParameters/ConstraintsTest (15 ms total) +18: [----------] 28 tests from WithParameters/ConstraintsTest (13 ms total) 18: 18: [----------] 11 tests from WithParameters/EnergyOutputTest 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/0 18: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_0.edr as single precision energy file -18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (1 ms) +18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (0 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/1 18: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_1.edr as single precision energy file 18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (0 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/2 18: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_2.edr as single precision energy file -18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (1 ms) +18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (2 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/3 18: [ OK ] WithParameters/EnergyOutputTest.CheckOutput/3 (0 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/4 18: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_4.edr as single precision energy file -18: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (3 ms) +18: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (4 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/5 18: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_5.edr as single precision energy file 18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (1 ms) @@ -229903,11 +229984,11 @@ 18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (0 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/9 18: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_9.edr as single precision energy file -18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (1 ms) +18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (0 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/10 18: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_10.edr as single precision energy file -18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (1 ms) -18: [----------] 11 tests from WithParameters/EnergyOutputTest (15 ms total) +18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (3 ms) +18: [----------] 11 tests from WithParameters/EnergyOutputTest (18 ms total) 18: 18: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple 18: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/0 @@ -230075,7 +230156,7 @@ 18: [ OK ] WithParameters/LangevinTest.SimpleIntegration/15 (0 ms) 18: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/16 18: [ OK ] WithParameters/LangevinTest.SimpleIntegration/16 (0 ms) -18: [----------] 17 tests from WithParameters/LangevinTest (3 ms total) +18: [----------] 17 tests from WithParameters/LangevinTest (1 ms total) 18: 18: [----------] 16 tests from WithParameters/LeapFrogTest 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/0 @@ -230089,7 +230170,7 @@ 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/4 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/4 (0 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/5 -18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (1 ms) +18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (0 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/6 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (2 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/7 @@ -230099,7 +230180,7 @@ 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/9 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/9 (0 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/10 -18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (1 ms) +18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (0 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/11 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (0 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/12 @@ -230110,7 +230191,7 @@ 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (0 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/15 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (0 ms) -18: [----------] 16 tests from WithParameters/LeapFrogTest (12 ms total) +18: [----------] 16 tests from WithParameters/LeapFrogTest (10 ms total) 18: 18: [----------] 140 tests from Cubic/ParrRahmTest 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 @@ -230393,7 +230474,7 @@ 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_1 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from Cubic/ParrRahmTest (8 ms total) +18: [----------] 140 tests from Cubic/ParrRahmTest (5 ms total) 18: 18: [----------] 140 tests from Rectilinear/ParrRahmTest 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 @@ -230676,7 +230757,7 @@ 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_1 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from Rectilinear/ParrRahmTest (10 ms total) +18: [----------] 140 tests from Rectilinear/ParrRahmTest (5 ms total) 18: 18: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__100 @@ -230959,7 +231040,7 @@ 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (11 ms total) +18: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (5 ms total) 18: 18: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 @@ -231242,7 +231323,7 @@ 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (11 ms total) +18: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (5 ms total) 18: 18: [----------] 140 tests from TruncOct/ParrRahmTest 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 @@ -231525,7 +231606,7 @@ 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_1 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from TruncOct/ParrRahmTest (10 ms total) +18: [----------] 140 tests from TruncOct/ParrRahmTest (5 ms total) 18: 18: [----------] 140 tests from Other/ParrRahmTest 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 @@ -231808,7 +231889,7 @@ 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_1 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from Other/ParrRahmTest (11 ms total) +18: [----------] 140 tests from Other/ParrRahmTest (5 ms total) 18: 18: [----------] 13 tests from WithParameters/SettleTest 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/0 @@ -231837,12 +231918,12 @@ 18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (0 ms) 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/12 18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (0 ms) -18: [----------] 13 tests from WithParameters/SettleTest (5 ms total) +18: [----------] 13 tests from WithParameters/SettleTest (4 ms total) 18: 18: [----------] Global test environment tear-down -18: [==========] 1032 tests from 27 test suites ran. (120 ms total) +18: [==========] 1032 tests from 27 test suites ran. (85 ms total) 18: [ PASSED ] 1032 tests. -18/96 Test #18: MdlibUnitTest ................................ Passed 0.40 sec +18/96 Test #18: MdlibUnitTest ................................ Passed 0.37 sec test 19 Start 19: AwhTest @@ -231926,12 +232007,12 @@ 19: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/1 (0 ms) 19: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/2 19: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (10 ms) -19: [----------] 3 tests from WithParameters/FrictionMetricTest (12 ms total) +19: [----------] 3 tests from WithParameters/FrictionMetricTest (13 ms total) 19: 19: [----------] Global test environment tear-down -19: [==========] 25 tests from 9 test suites ran. (37 ms total) +19: [==========] 25 tests from 9 test suites ran. (38 ms total) 19: [ PASSED ] 25 tests. -19/96 Test #19: AwhTest ...................................... Passed 0.23 sec +19/96 Test #19: AwhTest ...................................... Passed 0.31 sec test 20 Start 20: DensityFittingAppliedForcesUnitTest @@ -231991,7 +232072,7 @@ 20: [----------] Global test environment tear-down 20: [==========] 18 tests from 4 test suites ran. (1 ms total) 20: [ PASSED ] 18 tests. -20/96 Test #20: DensityFittingAppliedForcesUnitTest .......... Passed 0.21 sec +20/96 Test #20: DensityFittingAppliedForcesUnitTest .......... Passed 0.19 sec test 21 Start 21: QMMMAppliedForcesUnitTest @@ -232036,7 +232117,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -21: Setting the LD random seed to -93604867 +21: Setting the LD random seed to -562594434 21: 21: Generated 10 of the 10 non-bonded parameter combinations 21: @@ -232074,7 +232155,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -21: Setting the LD random seed to -288135305 +21: Setting the LD random seed to -1478497297 21: 21: Generated 10 of the 10 non-bonded parameter combinations 21: @@ -232087,7 +232168,7 @@ 21: There are: 4 Water residues 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (49 ms) +21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (23 ms) 21: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.mdp]: @@ -232112,7 +232193,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -21: Setting the LD random seed to 1944508905 +21: Setting the LD random seed to -98434 21: 21: Generated 10 of the 10 non-bonded parameter combinations 21: @@ -232125,7 +232206,7 @@ 21: There are: 4 Water residues 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (99 ms) +21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (69 ms) 21: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.mdp]: @@ -232150,7 +232231,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -21: Setting the LD random seed to -541196868 +21: Setting the LD random seed to -16780370 21: 21: Generated 2145 of the 2145 non-bonded parameter combinations 21: @@ -232172,7 +232253,7 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (171 ms) +21: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (10 ms) 21: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.mdp]: @@ -232208,7 +232289,7 @@ 21: There were 5 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -21: Setting the LD random seed to 2138021139 +21: Setting the LD random seed to -1107558465 21: 21: Generated 2145 of the 2145 non-bonded parameter combinations 21: @@ -232232,7 +232313,7 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (154 ms) +21: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (9 ms) 21: [ RUN ] QMMMTopologyPreprocessorTest.RemovingQMVsites 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.mdp]: @@ -232256,7 +232337,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -21: Setting the LD random seed to -2228269 +21: Setting the LD random seed to 1862008639 21: 21: Generated 3 of the 6 non-bonded parameter combinations 21: @@ -232270,8 +232351,8 @@ 21: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (155 ms) -21: [----------] 7 tests from QMMMTopologyPreprocessorTest (634 ms total) +21: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (4 ms) +21: [----------] 7 tests from QMMMTopologyPreprocessorTest (121 ms total) 21: 21: [----------] 9 tests from QMMMOptionsTest 21: [ RUN ] QMMMOptionsTest.DefaultParameters @@ -232305,9 +232386,9 @@ 21: [----------] 1 test from QMMMTest (0 ms total) 21: 21: [----------] Global test environment tear-down -21: [==========] 21 tests from 5 test suites ran. (636 ms total) +21: [==========] 21 tests from 5 test suites ran. (123 ms total) 21: [ PASSED ] 21 tests. -21/96 Test #21: QMMMAppliedForcesUnitTest .................... Passed 0.84 sec +21/96 Test #21: QMMMAppliedForcesUnitTest .................... Passed 0.31 sec test 22 Start 22: ColvarsAppliedForcesUnitTest @@ -232354,7 +232435,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -22: Setting the LD random seed to -1215037460 +22: Setting the LD random seed to 2097147867 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -232367,10 +232448,10 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (5 ms) +22: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (11 ms) 22: [ RUN ] ColvarsOptionsTest.RetrieveEdrFilename 22: [ OK ] ColvarsOptionsTest.RetrieveEdrFilename (0 ms) -22: [----------] 6 tests from ColvarsOptionsTest (5 ms total) +22: [----------] 6 tests from ColvarsOptionsTest (12 ms total) 22: 22: [----------] 4 tests from ColvarsPreProcessorTest 22: [ RUN ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess @@ -232397,7 +232478,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -22: Setting the LD random seed to -813778950 +22: Setting the LD random seed to -193057870 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -232410,7 +232491,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (112 ms) +22: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (8 ms) 22: [ RUN ] ColvarsPreProcessorTest.CheckValuesFourWaters 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.mdp]: @@ -232435,7 +232516,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -22: Setting the LD random seed to -136314957 +22: Setting the LD random seed to -1086154505 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -232448,7 +232529,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (158 ms) +22: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (26 ms) 22: [ RUN ] ColvarsPreProcessorTest.CheckNestedInputFiles 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.mdp]: @@ -232473,7 +232554,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -22: Setting the LD random seed to -692232354 +22: Setting the LD random seed to -268862585 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -232486,7 +232567,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (143 ms) +22: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (13 ms) 22: [ RUN ] ColvarsPreProcessorTest.WrongColvarsInput 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.mdp]: @@ -232511,7 +232592,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -22: Setting the LD random seed to -17171018 +22: Setting the LD random seed to -33595910 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -232524,8 +232605,8 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (165 ms) -22: [----------] 4 tests from ColvarsPreProcessorTest (580 ms total) +22: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (6 ms) +22: [----------] 4 tests from ColvarsPreProcessorTest (56 ms total) 22: 22: [----------] 5 tests from ColvarsForceProviderTest 22: [ RUN ] ColvarsForceProviderTest.CanConstructOrNot @@ -232554,7 +232635,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -22: Setting the LD random seed to -294649931 +22: Setting the LD random seed to 50330487 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -232567,7 +232648,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsForceProviderTest.SimpleInputs (163 ms) +22: [ OK ] ColvarsForceProviderTest.SimpleInputs (6 ms) 22: [ RUN ] ColvarsForceProviderTest.WrongColvarsInput 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.mdp]: @@ -232592,7 +232673,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -22: Setting the LD random seed to -289931811 +22: Setting the LD random seed to -1083199493 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -232605,7 +232686,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (162 ms) +22: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (12 ms) 22: [ RUN ] ColvarsForceProviderTest.CalculateForces4water 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.mdp]: @@ -232630,7 +232711,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -22: Setting the LD random seed to -312771087 +22: Setting the LD random seed to -1119946433 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -232643,7 +232724,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsForceProviderTest.CalculateForces4water (150 ms) +22: [ OK ] ColvarsForceProviderTest.CalculateForces4water (22 ms) 22: [ RUN ] ColvarsForceProviderTest.CalculateForcesAlanine 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.mdp]: @@ -232668,7 +232749,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -22: Setting the LD random seed to 2143086299 +22: Setting the LD random seed to -1611696161 22: 22: Generated 2211 of the 2211 non-bonded parameter combinations 22: @@ -232690,13 +232771,13 @@ 22: Note that mdrun will redetermine rlist based on the actual pair-list setup 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (166 ms) -22: [----------] 5 tests from ColvarsForceProviderTest (643 ms total) +22: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (26 ms) +22: [----------] 5 tests from ColvarsForceProviderTest (68 ms total) 22: 22: [----------] Global test environment tear-down -22: [==========] 16 tests from 4 test suites ran. (1230 ms total) +22: [==========] 16 tests from 4 test suites ran. (137 ms total) 22: [ PASSED ] 16 tests. -22/96 Test #22: ColvarsAppliedForcesUnitTest ................. Passed 1.42 sec +22/96 Test #22: ColvarsAppliedForcesUnitTest ................. Passed 0.34 sec test 23 Start 23: PlumedAppliedForcesUnitTests @@ -232846,7 +232927,7 @@ 23: There were 3 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_spc_and_methane.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 23: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_spc_and_methane.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -23: Setting the LD random seed to -549525569 +23: Setting the LD random seed to -88134209 23: 23: Generated 10 of the 10 non-bonded parameter combinations 23: @@ -232859,7 +232940,7 @@ 23: There are: 4 Water residues 23: 23: This run will generate roughly 0 Mb of data -23: Setting the LD random seed to -526354 +23: Setting the LD random seed to -68358167 23: 23: Generated 3 of the 3 non-bonded parameter combinations 23: @@ -232879,7 +232960,7 @@ 23: Note that mdrun will redetermine rlist based on the actual pair-list setup 23: 23: This run will generate roughly 0 Mb of data -23: Setting the LD random seed to -8585731 +23: Setting the LD random seed to -36709588 23: 23: Generated 1 of the 1 non-bonded parameter combinations 23: @@ -232899,7 +232980,7 @@ 23: Note that mdrun will redetermine rlist based on the actual pair-list setup 23: 23: This run will generate roughly 0 Mb of data -23: Setting the LD random seed to -1437376681 +23: Setting the LD random seed to -214245410 23: 23: Generated 1 of the 1 non-bonded parameter combinations 23: @@ -232917,7 +232998,7 @@ 23: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 23: 23: This run will generate roughly 0 Mb of data -23: Setting the LD random seed to -746652689 +23: Setting the LD random seed to 1003470510 23: 23: Generated 1 of the 1 non-bonded parameter combinations 23: @@ -232929,7 +233010,7 @@ 23: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 23: 23: This run will generate roughly 0 Mb of data -23: Setting the LD random seed to 1845493583 +23: Setting the LD random seed to -134356993 23: 23: Generated 331705 of the 331705 non-bonded parameter combinations 23: @@ -232954,13 +233035,13 @@ 23: Note that mdrun will redetermine rlist based on the actual pair-list setup 23: 23: This run will generate roughly 0 Mb of data -23: [ OK ] PlumedOptionsTest.setTopology (823 ms) -23: [----------] 8 tests from PlumedOptionsTest (824 ms total) +23: [ OK ] PlumedOptionsTest.setTopology (321 ms) +23: [----------] 8 tests from PlumedOptionsTest (322 ms total) 23: 23: [----------] Global test environment tear-down -23: [==========] 8 tests from 1 test suite ran. (824 ms total) +23: [==========] 8 tests from 1 test suite ran. (322 ms total) 23: [ PASSED ] 8 tests. -23/96 Test #23: PlumedAppliedForcesUnitTests ................. Passed 1.02 sec +23/96 Test #23: PlumedAppliedForcesUnitTests ................. Passed 0.52 sec test 24 Start 24: PlumedMDTests @@ -232981,12 +233062,12 @@ 24: [----------] 2 tests from SimplePlumedMD/PlumedRun (0 ms total) 24: 24: [----------] Global test environment tear-down -24: [==========] 2 tests from 1 test suite ran. (34 ms total) +24: [==========] 2 tests from 1 test suite ran. (24 ms total) 24: [ PASSED ] 0 tests. 24: [ SKIPPED ] 2 tests, listed below: 24: [ SKIPPED ] SimplePlumedMD/PlumedRun.PlumedSees/0 24: [ SKIPPED ] SimplePlumedMD/PlumedRun.PlumedDoes/0 -24/96 Test #24: PlumedMDTests ................................ Passed 0.23 sec +24/96 Test #24: PlumedMDTests ................................ Passed 0.38 sec test 25 Start 25: NNPotAppliedForcesUnitTest @@ -233040,7 +233121,7 @@ 25: There were 3 NOTEs 25: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersFirstInQMRegion_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 25: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersFirstInQMRegion_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -25: Setting the LD random seed to -272687105 +25: Setting the LD random seed to -1443958230 25: 25: Generated 10 of the 10 non-bonded parameter combinations 25: @@ -233053,7 +233134,7 @@ 25: There are: 4 Water residues 25: 25: This run will generate roughly 0 Mb of data -25: [ OK ] NNPotTopologyPreprocessorTest.FourWatersFirstInQMRegion (3 ms) +25: [ OK ] NNPotTopologyPreprocessorTest.FourWatersFirstInQMRegion (14 ms) 25: [ RUN ] NNPotTopologyPreprocessorTest.FourWatersSecondAndFourthInQMRegion 25: 25: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.mdp]: @@ -233078,7 +233159,7 @@ 25: There were 3 NOTEs 25: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 25: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -25: Setting the LD random seed to -163602962 +25: Setting the LD random seed to -100672049 25: 25: Generated 10 of the 10 non-bonded parameter combinations 25: @@ -233091,7 +233172,7 @@ 25: There are: 4 Water residues 25: 25: This run will generate roughly 0 Mb of data -25: [ OK ] NNPotTopologyPreprocessorTest.FourWatersSecondAndFourthInQMRegion (137 ms) +25: [ OK ] NNPotTopologyPreprocessorTest.FourWatersSecondAndFourthInQMRegion (87 ms) 25: [ RUN ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints 25: 25: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.mdp]: @@ -233116,7 +233197,7 @@ 25: There were 3 NOTEs 25: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 25: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -25: Setting the LD random seed to -1124210730 +25: Setting the LD random seed to 1029619001 25: 25: Generated 2145 of the 2145 non-bonded parameter combinations 25: @@ -233138,7 +233219,7 @@ 25: Note that mdrun will redetermine rlist based on the actual pair-list setup 25: 25: This run will generate roughly 0 Mb of data -25: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints (173 ms) +25: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints (313 ms) 25: [ RUN ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints 25: 25: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.mdp]: @@ -233174,7 +233255,7 @@ 25: There were 5 NOTEs 25: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 25: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -25: Setting the LD random seed to -8912903 +25: Setting the LD random seed to -142729857 25: 25: Generated 2145 of the 2145 non-bonded parameter combinations 25: @@ -233198,8 +233279,8 @@ 25: Note that mdrun will redetermine rlist based on the actual pair-list setup 25: 25: This run will generate roughly 0 Mb of data -25: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints (86 ms) -25: [----------] 5 tests from NNPotTopologyPreprocessorTest (400 ms total) +25: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints (296 ms) +25: [----------] 5 tests from NNPotTopologyPreprocessorTest (712 ms total) 25: 25: [----------] 1 test from NNPotForceProviderTest 25: [ RUN ] NNPotForceProviderTest.CanConstruct @@ -233207,9 +233288,9 @@ 25: [----------] 1 test from NNPotForceProviderTest (0 ms total) 25: 25: [----------] Global test environment tear-down -25: [==========] 12 tests from 4 test suites ran. (402 ms total) +25: [==========] 12 tests from 4 test suites ran. (713 ms total) 25: [ PASSED ] 12 tests. -25/96 Test #25: NNPotAppliedForcesUnitTest ................... Passed 0.63 sec +25/96 Test #25: NNPotAppliedForcesUnitTest ................... Passed 0.92 sec test 26 Start 26: AppliedForcesUnitTest @@ -233230,7 +233311,7 @@ 26: [----------] Global test environment tear-down 26: [==========] 3 tests from 1 test suite ran. (0 ms total) 26: [ PASSED ] 3 tests. -26/96 Test #26: AppliedForcesUnitTest ........................ Passed 0.20 sec +26/96 Test #26: AppliedForcesUnitTest ........................ Passed 0.23 sec test 27 Start 27: ListedForcesTest @@ -233396,7 +233477,7 @@ 27: [ OK ] Dihedral/ListedForcesTest.Ifunc/16 (0 ms) 27: [ RUN ] Dihedral/ListedForcesTest.Ifunc/17 27: [ OK ] Dihedral/ListedForcesTest.Ifunc/17 (0 ms) -27: [----------] 18 tests from Dihedral/ListedForcesTest (4 ms total) +27: [----------] 18 tests from Dihedral/ListedForcesTest (3 ms total) 27: 27: [----------] 12 tests from Polarize/ListedForcesTest 27: [ RUN ] Polarize/ListedForcesTest.Ifunc/0 @@ -233462,7 +233543,7 @@ 27: [ OK ] Restraints/ListedForcesTest.Ifunc/16 (0 ms) 27: [ RUN ] Restraints/ListedForcesTest.Ifunc/17 27: [ OK ] Restraints/ListedForcesTest.Ifunc/17 (0 ms) -27: [----------] 18 tests from Restraints/ListedForcesTest (4 ms total) +27: [----------] 18 tests from Restraints/ListedForcesTest (3 ms total) 27: 27: [----------] 3 tests from BondZeroLength/ListedForcesTest 27: [ RUN ] BondZeroLength/ListedForcesTest.Ifunc/0 @@ -233507,7 +233588,7 @@ 27: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/10 (0 ms) 27: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/11 27: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/11 (0 ms) -27: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (1 ms total) +27: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (2 ms total) 27: 27: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest 27: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/0 @@ -233528,12 +233609,12 @@ 27: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/7 (0 ms) 27: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8 27: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8 (0 ms) -27: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (0 ms total) +27: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (1 ms total) 27: 27: [----------] Global test environment tear-down -27: [==========] 132 tests from 9 test suites ran. (24 ms total) +27: [==========] 132 tests from 9 test suites ran. (25 ms total) 27: [ PASSED ] 132 tests. -27/96 Test #27: ListedForcesTest ............................. Passed 0.22 sec +27/96 Test #27: ListedForcesTest ............................. Passed 0.43 sec test 28 Start 28: NbnxmTests @@ -233821,9 +233902,9 @@ 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwForceSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch @@ -233837,7 +233918,7 @@ 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 28: There are no combination rule versions of the plain-C kernel @@ -233863,23 +233944,23 @@ 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom @@ -234103,7 +234184,7 @@ 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombNone (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone @@ -234151,7 +234232,7 @@ 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone @@ -234313,7 +234394,7 @@ 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (1 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom @@ -234349,7 +234430,7 @@ 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom @@ -234714,10 +234795,10 @@ 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (0 ms) -28: [----------] 360 tests from Combinations/NbnxmKernelTest (389 ms total) +28: [----------] 360 tests from Combinations/NbnxmKernelTest (395 ms total) 28: 28: [----------] Global test environment tear-down -28: [==========] 383 tests from 4 test suites ran. (389 ms total) +28: [==========] 383 tests from 4 test suites ran. (396 ms total) 28: [ PASSED ] 185 tests. 28: [ SKIPPED ] 198 tests, listed below: 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom @@ -234918,7 +234999,7 @@ 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom -28/96 Test #28: NbnxmTests ................................... Passed 0.97 sec +28/96 Test #28: NbnxmTests ................................... Passed 0.59 sec test 29 Start 29: NbnxmGpuTests @@ -234928,7 +235009,7 @@ 29: [==========] Running 0 tests from 0 test suites. 29: [==========] 0 tests from 0 test suites ran. (0 ms total) 29: [ PASSED ] 0 tests. -29/96 Test #29: NbnxmGpuTests ................................ Passed 0.21 sec +29/96 Test #29: NbnxmGpuTests ................................ Passed 0.20 sec test 30 Start 30: CommandLineUnitTests @@ -235074,15 +235155,15 @@ 30: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFile 30: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFile (0 ms) 30: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName -30: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (51 ms) +30: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (4 ms) 30: [ RUN ] ParseCommonArgsTest.CanKeepUnknownArgs 30: [ OK ] ParseCommonArgsTest.CanKeepUnknownArgs (0 ms) -30: [----------] 22 tests from ParseCommonArgsTest (52 ms total) +30: [----------] 22 tests from ParseCommonArgsTest (7 ms total) 30: 30: [----------] Global test environment tear-down -30: [==========] 60 tests from 7 test suites ran. (56 ms total) +30: [==========] 60 tests from 7 test suites ran. (12 ms total) 30: [ PASSED ] 60 tests. -30/96 Test #30: CommandLineUnitTests ......................... Passed 0.25 sec +30/96 Test #30: CommandLineUnitTests ......................... Passed 0.21 sec test 31 Start 31: DomDecTests @@ -235118,7 +235199,7 @@ 31: [----------] Global test environment tear-down 31: [==========] 9 tests from 2 test suites ran. (0 ms total) 31: [ PASSED ] 9 tests. -31/96 Test #31: DomDecTests .................................. Passed 0.19 sec +31/96 Test #31: DomDecTests .................................. Passed 0.20 sec test 32 Start 32: DomDecMpiTests @@ -235141,7 +235222,7 @@ 32: [----------] Global test environment tear-down 32: [==========] 4 tests from 1 test suite ran. (0 ms total) 32: [ PASSED ] 4 tests. -32/96 Test #32: DomDecMpiTests ............................... Passed 0.32 sec +32/96 Test #32: DomDecMpiTests ............................... Passed 0.36 sec test 33 Start 33: EwaldUnitTests @@ -235179,13 +235260,13 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (0 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (0 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (0 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (1 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (2 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_fused spline and spread @@ -235197,11 +235278,11 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (0 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (0 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (0 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spread @@ -235237,7 +235318,7 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spread @@ -235251,11 +235332,11 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (1 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (2 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (1 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (2 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spread @@ -235269,11 +235350,11 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (1 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (2 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (1 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (3 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spread @@ -235287,11 +235368,11 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline (0 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread (0 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (0 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spread @@ -235305,9 +235386,9 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline (0 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread (0 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline @@ -235343,9 +235424,9 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread (1 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread (2 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spread @@ -235357,13 +235438,13 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline (1 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline (2 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread (1 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread (2 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spread @@ -235382,7 +235463,7 @@ 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) -33: [----------] 108 tests from Pme_SplineAndSpreadTest (90 ms total) +33: [----------] 108 tests from Pme_SplineAndSpreadTest (122 ms total) 33: 33: [----------] 64 tests from Pme_SolveTest 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -235641,7 +235722,7 @@ 33: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 33: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) -33: [----------] 64 tests from Pme_SolveTest (11 ms total) +33: [----------] 64 tests from Pme_SolveTest (10 ms total) 33: 33: [----------] 32 tests from PmeDiffEwaldQ_SolveTest 33: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -236309,7 +236390,7 @@ 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) -33: [----------] 72 tests from Pme_GatherTest (11 ms total) +33: [----------] 72 tests from Pme_GatherTest (12 ms total) 33: 33: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest 33: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0 @@ -236330,11 +236411,11 @@ 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (1 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (1 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (1 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (1 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (1 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 @@ -236350,33 +236431,33 @@ 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (1 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (3 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (2 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (1 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 (1 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (1 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (1 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (1 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (1 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (0 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (1 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (1 ms) -33: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (34 ms total) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (0 ms) +33: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (28 ms total) 33: 33: [----------] Global test environment tear-down -33: [==========] 407 tests from 9 test suites ran. (169 ms total) +33: [==========] 407 tests from 9 test suites ran. (194 ms total) 33: [ PASSED ] 311 tests. 33: [ SKIPPED ] 96 tests, listed below: 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -236475,7 +236556,7 @@ 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy -33/96 Test #33: EwaldUnitTests ............................... Passed 0.46 sec +33/96 Test #33: EwaldUnitTests ............................... Passed 0.45 sec test 34 Start 34: FFTUnitTests @@ -236502,7 +236583,7 @@ 34: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/1 34: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/1 (0 ms) 34: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/2 -34: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/2 (1 ms) +34: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/2 (0 ms) 34: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/3 34: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (2 ms) 34: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/4 @@ -236529,7 +236610,7 @@ 34: [----------] Global test environment tear-down 34: [==========] 15 tests from 4 test suites ran. (49 ms total) 34: [ PASSED ] 15 tests. -34/96 Test #34: FFTUnitTests ................................. Passed 0.26 sec +34/96 Test #34: FFTUnitTests ................................. Passed 0.28 sec test 35 Start 35: GpuUtilsUnitTests @@ -236741,7 +236822,7 @@ 35: [----------] Global test environment tear-down 35: [==========] 67 tests from 22 test suites ran. (0 ms total) 35: [ PASSED ] 67 tests. -35/96 Test #35: GpuUtilsUnitTests ............................ Passed 0.21 sec +35/96 Test #35: GpuUtilsUnitTests ............................ Passed 0.23 sec test 36 Start 36: HardwareUnitTests @@ -236752,19 +236833,19 @@ 36: [----------] Global test environment set-up. 36: [----------] 1 test from CpuInfoTest 36: [ RUN ] CpuInfoTest.SupportLevel -36: [ OK ] CpuInfoTest.SupportLevel (3 ms) -36: [----------] 1 test from CpuInfoTest (3 ms total) +36: [ OK ] CpuInfoTest.SupportLevel (2 ms) +36: [----------] 1 test from CpuInfoTest (2 ms total) 36: 36: [----------] 4 tests from HardwareTopologyTest 36: [ RUN ] HardwareTopologyTest.Execute -36: [ OK ] HardwareTopologyTest.Execute (14 ms) +36: [ OK ] HardwareTopologyTest.Execute (21 ms) 36: [ RUN ] HardwareTopologyTest.HwlocExecute -36: [ OK ] HardwareTopologyTest.HwlocExecute (13 ms) +36: [ OK ] HardwareTopologyTest.HwlocExecute (16 ms) 36: [ RUN ] HardwareTopologyTest.ProcessorSelfconsistency -36: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (19 ms) +36: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (18 ms) 36: [ RUN ] HardwareTopologyTest.NumaCacheSelfconsistency -36: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (15 ms) -36: [----------] 4 tests from HardwareTopologyTest (63 ms total) +36: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (19 ms) +36: [----------] 4 tests from HardwareTopologyTest (75 ms total) 36: 36: [----------] 1 test from DevicesManagerTest 36: [ RUN ] DevicesManagerTest.Serialization @@ -236788,11 +236869,11 @@ 36: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 36: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 36: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -36: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (3 ms total) +36: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (2 ms total) 36: 36: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest 36: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 -36: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) +36: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) 36: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 36: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 36: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 @@ -236801,7 +236882,7 @@ 36: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 36: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 36: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -36: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (3 ms total) +36: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (2 ms total) 36: 36: [----------] 2 tests from Core12900K/MockHardwareTopologyTest 36: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 @@ -236812,8 +236893,8 @@ 36: 36: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest 36: [ RUN ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -36: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) -36: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (1 ms total) +36: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (0 ms) +36: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (0 ms total) 36: 36: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest 36: [ RUN ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 @@ -236822,16 +236903,16 @@ 36: 36: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest 36: [ RUN ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -36: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (2 ms) -36: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (2 ms total) +36: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) +36: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (1 ms total) 36: 36: [----------] Global test environment tear-down -36: [==========] 22 tests from 10 test suites ran. (79 ms total) +36: [==========] 22 tests from 10 test suites ran. (89 ms total) 36: [ PASSED ] 22 tests. 36: 36: YOU HAVE 1 DISABLED TEST 36: -36/96 Test #36: HardwareUnitTests ............................ Passed 0.41 sec +36/96 Test #36: HardwareUnitTests ............................ Passed 0.31 sec test 37 Start 37: MathUnitTests @@ -236895,7 +236976,7 @@ 37: [ OK ] ComplexNumberTest.ComplexConjugate (0 ms) 37: [ RUN ] ComplexNumberTest.ComplexAbs2 37: [ OK ] ComplexNumberTest.ComplexAbs2 (0 ms) -37: [----------] 8 tests from ComplexNumberTest (1 ms total) +37: [----------] 8 tests from ComplexNumberTest (0 ms total) 37: 37: [----------] 11 tests from TranslateAndScaleTest 37: [ RUN ] TranslateAndScaleTest.identityTransformation @@ -236949,7 +237030,7 @@ 37: [ RUN ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect 37: [ OK ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect (0 ms) 37: [ RUN ] DensitySimilarityTest.CrossCorrelationIsOne -37: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (19 ms) +37: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (18 ms) 37: [ RUN ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated 37: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (17 ms) 37: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated @@ -236960,7 +237041,7 @@ 37: [ OK ] DensitySimilarityTest.NormalizationCorrect (0 ms) 37: [ RUN ] DensitySimilarityTest.NormalizationAllNonPositive 37: [ OK ] DensitySimilarityTest.NormalizationAllNonPositive (0 ms) -37: [----------] 14 tests from DensitySimilarityTest (39 ms total) +37: [----------] 14 tests from DensitySimilarityTest (37 ms total) 37: 37: [----------] 6 tests from StructureSimilarityTest 37: [ RUN ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD @@ -237620,9 +237701,9 @@ 37: [----------] 41 tests from RVecTest (0 ms total) 37: 37: [----------] Global test environment tear-down -37: [==========] 328 tests from 41 test suites ran. (45 ms total) +37: [==========] 328 tests from 41 test suites ran. (43 ms total) 37: [ PASSED ] 328 tests. -37/96 Test #37: MathUnitTests ................................ Passed 0.30 sec +37/96 Test #37: MathUnitTests ................................ Passed 0.25 sec test 38 Start 38: MdrunUtilityUnitTests @@ -237679,12 +237760,12 @@ 38: [ RUN ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing 38: NOTE: Affinity setting for 1/2 threads failed. 38: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing (0 ms) -38: [----------] 17 tests from ThreadAffinityTest (3 ms total) +38: [----------] 17 tests from ThreadAffinityTest (2 ms total) 38: 38: [----------] Global test environment tear-down 38: [==========] 21 tests from 2 test suites ran. (3 ms total) 38: [ PASSED ] 21 tests. -38/96 Test #38: MdrunUtilityUnitTests ........................ Passed 0.21 sec +38/96 Test #38: MdrunUtilityUnitTests ........................ Passed 0.22 sec test 39 Start 39: MdrunUtilityMpiUnitTests @@ -237723,12 +237804,12 @@ 39: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (0 ms) 39: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly 39: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly (0 ms) -39: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (1 ms total) +39: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (2 ms total) 39: 39: [----------] Global test environment tear-down -39: [==========] 13 tests from 2 test suites ran. (3 ms total) +39: [==========] 13 tests from 2 test suites ran. (4 ms total) 39: [ PASSED ] 13 tests. -39/96 Test #39: MdrunUtilityMpiUnitTests ..................... Passed 0.47 sec +39/96 Test #39: MdrunUtilityMpiUnitTests ..................... Passed 0.55 sec test 40 Start 40: MDSpanTests @@ -237825,7 +237906,7 @@ 40: [----------] Global test environment tear-down 40: [==========] 32 tests from 7 test suites ran. (0 ms total) 40: [ PASSED ] 32 tests. -40/96 Test #40: MDSpanTests .................................. Passed 0.21 sec +40/96 Test #40: MDSpanTests .................................. Passed 0.19 sec test 41 Start 41: MdtypesUnitTest @@ -237858,10 +237939,10 @@ 41: 41: [----------] 2 tests from CheckpointDataTest 41: [ RUN ] CheckpointDataTest.SingleDataTest -41: [ OK ] CheckpointDataTest.SingleDataTest (1041 ms) +41: [ OK ] CheckpointDataTest.SingleDataTest (127 ms) 41: [ RUN ] CheckpointDataTest.MultiDataTest -41: [ OK ] CheckpointDataTest.MultiDataTest (10271 ms) -41: [----------] 2 tests from CheckpointDataTest (11313 ms total) +41: [ OK ] CheckpointDataTest.MultiDataTest (1702 ms) +41: [----------] 2 tests from CheckpointDataTest (1829 ms total) 41: 41: [----------] 7 tests from ForceBuffers 41: [ RUN ] ForceBuffers.ConstructsUnpinned @@ -238050,9 +238131,9 @@ 41: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest (0 ms total) 41: 41: [----------] Global test environment tear-down -41: [==========] 97 tests from 7 test suites ran. (11315 ms total) +41: [==========] 97 tests from 7 test suites ran. (1831 ms total) 41: [ PASSED ] 97 tests. -41/96 Test #41: MdtypesUnitTest .............................. Passed 11.53 sec +41/96 Test #41: MdtypesUnitTest .............................. Passed 2.02 sec test 42 Start 42: OnlineHelpUnitTests @@ -238120,7 +238201,7 @@ 42: [----------] Global test environment tear-down 42: [==========] 22 tests from 4 test suites ran. (2 ms total) 42: [ PASSED ] 22 tests. -42/96 Test #42: OnlineHelpUnitTests .......................... Passed 0.20 sec +42/96 Test #42: OnlineHelpUnitTests .......................... Passed 0.21 sec test 43 Start 43: OptionsUnitTests @@ -238396,7 +238477,7 @@ 43: [ RUN ] TreeValueSupportTest.SupportsIntegerOption 43: [ OK ] TreeValueSupportTest.SupportsIntegerOption (0 ms) 43: [ RUN ] TreeValueSupportTest.SupportsInt64Option -43: [ OK ] TreeValueSupportTest.SupportsInt64Option (0 ms) +43: [ OK ] TreeValueSupportTest.SupportsInt64Option (1 ms) 43: [ RUN ] TreeValueSupportTest.SupportsStringOption 43: [ OK ] TreeValueSupportTest.SupportsStringOption (0 ms) 43: [ RUN ] TreeValueSupportTest.SupportsFloatOption @@ -238405,12 +238486,12 @@ 43: [ OK ] TreeValueSupportTest.SupportsDoubleOption (0 ms) 43: [ RUN ] TreeValueSupportTest.SupportsEnumOption 43: [ OK ] TreeValueSupportTest.SupportsEnumOption (0 ms) -43: [----------] 7 tests from TreeValueSupportTest (0 ms total) +43: [----------] 7 tests from TreeValueSupportTest (1 ms total) 43: 43: [----------] Global test environment tear-down 43: [==========] 112 tests from 18 test suites ran. (4 ms total) 43: [ PASSED ] 112 tests. -43/96 Test #43: OptionsUnitTests ............................. Passed 0.20 sec +43/96 Test #43: OptionsUnitTests ............................. Passed 0.21 sec test 44 Start 44: PbcutilUnitTest @@ -238506,12 +238587,12 @@ 44: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/25 (0 ms) 44: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 44: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 (0 ms) -44: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (6 ms total) +44: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (5 ms total) 44: 44: [----------] Global test environment tear-down -44: [==========] 37 tests from 5 test suites ran. (7 ms total) +44: [==========] 37 tests from 5 test suites ran. (6 ms total) 44: [ PASSED ] 37 tests. -44/96 Test #44: PbcutilUnitTest .............................. Passed 0.20 sec +44/96 Test #44: PbcutilUnitTest .............................. Passed 0.33 sec test 45 Start 45: RandomUnitTests @@ -238641,7 +238722,7 @@ 45: [----------] Global test environment tear-down 45: [==========] 44 tests from 10 test suites ran. (2 ms total) 45: [ PASSED ] 44 tests. -45/96 Test #45: RandomUnitTests .............................. Passed 0.20 sec +45/96 Test #45: RandomUnitTests .............................. Passed 0.26 sec test 46 Start 46: RestraintTests @@ -238658,7 +238739,7 @@ 46: [----------] Global test environment tear-down 46: [==========] 1 test from 1 test suite ran. (0 ms total) 46: [ PASSED ] 1 test. -46/96 Test #46: RestraintTests ............................... Passed 0.20 sec +46/96 Test #46: RestraintTests ............................... Passed 0.22 sec test 47 Start 47: TableUnitTests @@ -238673,7 +238754,7 @@ 47: [ RUN ] SplineTableTest/0.Sinc 47: [ OK ] SplineTableTest/0.Sinc (0 ms) 47: [ RUN ] SplineTableTest/0.LJ12 -47: [ OK ] SplineTableTest/0.LJ12 (6 ms) +47: [ OK ] SplineTableTest/0.LJ12 (9 ms) 47: [ RUN ] SplineTableTest/0.PmeCorrection 47: [ OK ] SplineTableTest/0.PmeCorrection (0 ms) 47: [ RUN ] SplineTableTest/0.HandlesIncorrectNumericalInput @@ -238681,14 +238762,14 @@ 47: [ RUN ] SplineTableTest/0.NumericalInputPmeCorr 47: [ OK ] SplineTableTest/0.NumericalInputPmeCorr (0 ms) 47: [ RUN ] SplineTableTest/0.TwoFunctions -47: [ OK ] SplineTableTest/0.TwoFunctions (11 ms) +47: [ OK ] SplineTableTest/0.TwoFunctions (18 ms) 47: [ RUN ] SplineTableTest/0.ThreeFunctions -47: [ OK ] SplineTableTest/0.ThreeFunctions (12 ms) +47: [ OK ] SplineTableTest/0.ThreeFunctions (19 ms) 47: [ RUN ] SplineTableTest/0.Simd -47: [ OK ] SplineTableTest/0.Simd (2 ms) +47: [ OK ] SplineTableTest/0.Simd (3 ms) 47: [ RUN ] SplineTableTest/0.SimdTwoFunctions -47: [ OK ] SplineTableTest/0.SimdTwoFunctions (10 ms) -47: [----------] 10 tests from SplineTableTest/0 (46 ms total) +47: [ OK ] SplineTableTest/0.SimdTwoFunctions (17 ms) +47: [----------] 10 tests from SplineTableTest/0 (72 ms total) 47: 47: [----------] 10 tests from SplineTableTest/1, where TypeParam = gmx::CubicSplineTable 47: [ RUN ] SplineTableTest/1.HandlesIncorrectInput @@ -238696,7 +238777,7 @@ 47: [ RUN ] SplineTableTest/1.Sinc 47: [ OK ] SplineTableTest/1.Sinc (0 ms) 47: [ RUN ] SplineTableTest/1.LJ12 -47: [ OK ] SplineTableTest/1.LJ12 (0 ms) +47: [ OK ] SplineTableTest/1.LJ12 (1 ms) 47: [ RUN ] SplineTableTest/1.PmeCorrection 47: [ OK ] SplineTableTest/1.PmeCorrection (0 ms) 47: [ RUN ] SplineTableTest/1.HandlesIncorrectNumericalInput @@ -238704,19 +238785,19 @@ 47: [ RUN ] SplineTableTest/1.NumericalInputPmeCorr 47: [ OK ] SplineTableTest/1.NumericalInputPmeCorr (0 ms) 47: [ RUN ] SplineTableTest/1.TwoFunctions -47: [ OK ] SplineTableTest/1.TwoFunctions (1 ms) +47: [ OK ] SplineTableTest/1.TwoFunctions (2 ms) 47: [ RUN ] SplineTableTest/1.ThreeFunctions -47: [ OK ] SplineTableTest/1.ThreeFunctions (1 ms) +47: [ OK ] SplineTableTest/1.ThreeFunctions (2 ms) 47: [ RUN ] SplineTableTest/1.Simd 47: [ OK ] SplineTableTest/1.Simd (0 ms) 47: [ RUN ] SplineTableTest/1.SimdTwoFunctions -47: [ OK ] SplineTableTest/1.SimdTwoFunctions (1 ms) -47: [----------] 10 tests from SplineTableTest/1 (8 ms total) +47: [ OK ] SplineTableTest/1.SimdTwoFunctions (2 ms) +47: [----------] 10 tests from SplineTableTest/1 (12 ms total) 47: 47: [----------] Global test environment tear-down -47: [==========] 20 tests from 2 test suites ran. (55 ms total) +47: [==========] 20 tests from 2 test suites ran. (85 ms total) 47: [ PASSED ] 20 tests. -47/96 Test #47: TableUnitTests ............................... Passed 0.24 sec +47/96 Test #47: TableUnitTests ............................... Passed 0.29 sec test 48 Start 48: TaskAssignmentUnitTests @@ -238740,7 +238821,7 @@ 48: [----------] Global test environment tear-down 48: [==========] 3 tests from 2 test suites ran. (0 ms total) 48: [ PASSED ] 3 tests. -48/96 Test #48: TaskAssignmentUnitTests ...................... Passed 0.20 sec +48/96 Test #48: TaskAssignmentUnitTests ...................... Passed 0.26 sec test 49 Start 49: GmxTimingTests @@ -238767,7 +238848,7 @@ 49: [----------] Global test environment tear-down 49: [==========] 6 tests from 1 test suite ran. (1 ms total) 49: [ PASSED ] 6 tests. -49/96 Test #49: GmxTimingTests ............................... Passed 0.20 sec +49/96 Test #49: GmxTimingTests ............................... Passed 0.28 sec test 50 Start 50: TopologyTest @@ -238833,7 +238914,7 @@ 50: be removed in a future GROMACS version. Please, consider 50: using another file format for your input. 50: -50: [ OK ] IndexTest.WriteIndexWorks (2 ms) +50: [ OK ] IndexTest.WriteIndexWorks (19 ms) 50: [ RUN ] IndexTest.WriteAndReadIndexWorks 50: 50: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -238846,7 +238927,7 @@ 50: using another file format for your input. 50: 50: [ OK ] IndexTest.WriteAndReadIndexWorks (2 ms) -50: [----------] 3 tests from IndexTest (7 ms total) +50: [----------] 3 tests from IndexTest (24 ms total) 50: 50: [----------] 4 tests from MtopTest 50: [ RUN ] MtopTest.RangeBasedLoop @@ -239140,15 +239221,15 @@ 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/52 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 (0 ms) -50: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (11 ms total) +50: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (12 ms total) 50: 50: [----------] Global test environment tear-down -50: [==========] 153 tests from 10 test suites ran. (21 ms total) +50: [==========] 153 tests from 10 test suites ran. (40 ms total) 50: [ PASSED ] 153 tests. 50: 50: YOU HAVE 1 DISABLED TEST 50: -50/96 Test #50: TopologyTest ................................. Passed 0.22 sec +50/96 Test #50: TopologyTest ................................. Passed 0.47 sec test 51 Start 51: PullTest @@ -239183,7 +239264,7 @@ 51: [----------] Global test environment tear-down 51: [==========] 10 tests from 1 test suite ran. (0 ms total) 51: [ PASSED ] 10 tests. -51/96 Test #51: PullTest ..................................... Passed 0.19 sec +51/96 Test #51: PullTest ..................................... Passed 0.29 sec test 52 Start 52: SimdUnitTests @@ -239683,7 +239764,7 @@ 52: [ OK ] SimdMathTest.pmeForceCorrectionSingleAccuracy (0 ms) 52: [ RUN ] SimdMathTest.pmePotentialCorrectionSingleAccuracy 52: [ OK ] SimdMathTest.pmePotentialCorrectionSingleAccuracy (0 ms) -52: [----------] 56 tests from SimdMathTest (25 ms total) +52: [----------] 56 tests from SimdMathTest (24 ms total) 52: 52: [----------] 1 test from EmptyArrayRefTest 52: [ RUN ] EmptyArrayRefTest.IsEmpty @@ -239835,9 +239916,9 @@ 52: [----------] 1 test from Simd4VectorOperationsTest (0 ms total) 52: 52: [----------] Global test environment tear-down -52: [==========] 288 tests from 22 test suites ran. (27 ms total) +52: [==========] 288 tests from 22 test suites ran. (26 ms total) 52: [ PASSED ] 288 tests. -52/96 Test #52: SimdUnitTests ................................ Passed 0.23 sec +52/96 Test #52: SimdUnitTests ................................ Passed 0.42 sec test 53 Start 53: CompatibilityHelpersTests @@ -239885,7 +239966,7 @@ 53: [----------] Global test environment tear-down 53: [==========] 9 tests from 6 test suites ran. (0 ms total) 53: [ PASSED ] 9 tests. -53/96 Test #53: CompatibilityHelpersTests .................... Passed 0.39 sec +53/96 Test #53: CompatibilityHelpersTests .................... Passed 0.22 sec test 54 Start 54: GmxAnaTest @@ -239926,7 +240007,7 @@ 54: Now printing out rotamer occupancies... 54: Now calculating Chi product trajectories... 54: Printing chiproductLYS1.xvg and histo-chiprodLYS1.xvg Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg Printing chiproductGLU7.xvg and histo-chiprodGLU7.xvg Printing chiproductLEU8.xvg and histo-chiprodLEU8.xvg -54: [ OK ] GmxChiTest.gmxchiWorksWithAll (434 ms) +54: [ OK ] GmxChiTest.gmxchiWorksWithAll (661 ms) 54: [ RUN ] GmxChiTest.gmxchiWorksWithr0AndrN 54: Analyzing from residue 2 to residue 6 54: 5 residues with dihedrals found @@ -239941,8 +240022,8 @@ 54: Now printing out rotamer occupancies... 54: Now calculating Chi product trajectories... 54: Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg -54: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (203 ms) -54: [----------] 2 tests from GmxChiTest (711 ms total) +54: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (261 ms) +54: [----------] 2 tests from GmxChiTest (1010 ms total) 54: 54: [----------] 10 tests from MindistTest 54: [ RUN ] MindistTest.mindistWorksWithSingleAtoms @@ -239956,7 +240037,7 @@ 54: Reading frame 0 time 0.000 Last frame 0 time 0.000 54: Selected 0: 'atom1' 54: Selected 1: 'atom2' -54: [ OK ] MindistTest.mindistWorksWithSingleAtoms (3 ms) +54: [ OK ] MindistTest.mindistWorksWithSingleAtoms (6 ms) 54: [ RUN ] MindistTest.mindistWorksWithMultipleAtoms 54: Group 0 ( atom1) has 1 elements 54: Group 1 ( atom2) has 1 elements @@ -239968,7 +240049,7 @@ 54: Reading frame 0 time 0.000 Last frame 0 time 0.000 54: Selected 2: 'atom3' 54: Selected 3: 'atoms12' -54: [ OK ] MindistTest.mindistWorksWithMultipleAtoms (0 ms) +54: [ OK ] MindistTest.mindistWorksWithMultipleAtoms (14 ms) 54: [ RUN ] MindistTest.mindistDoesNotPickUpContacts 54: Group 0 ( atom1) has 1 elements 54: Group 1 ( atom2) has 1 elements @@ -239992,7 +240073,7 @@ 54: Reading frame 0 time 0.000 Last frame 0 time 0.000 54: Selected 0: 'atom1' 54: Selected 1: 'atom2' -54: [ OK ] MindistTest.mindistPicksUpContacts (117 ms) +54: [ OK ] MindistTest.mindistPicksUpContacts (83 ms) 54: [ RUN ] MindistTest.ngWorks 54: Group 0 ( atom1) has 1 elements 54: Group 1 ( atom2) has 1 elements @@ -240005,7 +240086,7 @@ 54: Selected 0: 'atom1' 54: Selected 1: 'atom2' 54: Selected 2: 'atom3' -54: [ OK ] MindistTest.ngWorks (0 ms) +54: [ OK ] MindistTest.ngWorks (1 ms) 54: [ RUN ] MindistTest.groupWorks 54: Group 0 ( atom1) has 1 elements 54: Group 1 ( atom2) has 1 elements @@ -240017,7 +240098,7 @@ 54: Reading frame 0 time 0.000 Last frame 0 time 0.000 54: Selected 3: 'atoms12' 54: Selected 2: 'atom3' -54: [ OK ] MindistTest.groupWorks (109 ms) +54: [ OK ] MindistTest.groupWorks (79 ms) 54: [ RUN ] MindistTest.maxDistWorks 54: Group 0 ( atom1) has 1 elements 54: Group 1 ( atom2) has 1 elements @@ -240053,7 +240134,7 @@ 54: Reading frame 0 time 0.000 Last frame 0 time 0.000 54: Selected 3: 'atoms12' 54: Selected 2: 'atom3' -54: [ OK ] MindistTest.resPerTimeWorks (128 ms) +54: [ OK ] MindistTest.resPerTimeWorks (69 ms) 54: [ RUN ] MindistTest.matrixWorks 54: Group 0 ( atom1) has 1 elements 54: Group 1 ( atom2) has 1 elements @@ -240066,7 +240147,7 @@ 54: Selected 5: 'atoms123' 54: Special case: making distance matrix between all atoms in group atoms123 54: [ OK ] MindistTest.matrixWorks (0 ms) -54: [----------] 10 tests from MindistTest (363 ms total) +54: [----------] 10 tests from MindistTest (258 ms total) 54: 54: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj 54: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 @@ -240076,7 +240157,7 @@ 54: Select a group: trr version: GMX_trn_file (single precision) 54: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 54: Selected 0: 'System' -54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (1 ms) +54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (0 ms) 54: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 54: Group 0 ( System) has 6 elements 54: Group 1 ( Water) has 6 elements @@ -240253,13 +240334,13 @@ 54: using another file format for your input. 54: 54: Selected 0: 'System' -54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (2 ms) -54: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (17 ms total) +54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (1 ms) +54: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (16 ms total) 54: 54: [----------] Global test environment tear-down -54: [==========] 31 tests from 4 test suites ran. (1093 ms total) +54: [==========] 31 tests from 4 test suites ran. (1285 ms total) 54: [ PASSED ] 31 tests. -54/96 Test #54: GmxAnaTest ................................... Passed 1.41 sec +54/96 Test #54: GmxAnaTest ................................... Passed 1.51 sec test 55 Start 55: GmxPreprocessTests @@ -240275,7 +240356,7 @@ 55: 55: [----------] 4 tests from GenconfTest 55: [ RUN ] GenconfTest.nbox_Works -55: [ OK ] GenconfTest.nbox_Works (0 ms) +55: [ OK ] GenconfTest.nbox_Works (95 ms) 55: [ RUN ] GenconfTest.nbox_norenumber_Works 55: [ OK ] GenconfTest.nbox_norenumber_Works (0 ms) 55: [ RUN ] GenconfTest.nbox_dist_Works @@ -240294,7 +240375,7 @@ 55: center of geometry: 1.733667, 1.477000, 0.905167 55: center of geometry: 1.733667, 1.477000, 0.905167 55: [ OK ] GenconfTest.nbox_rot_Works (0 ms) -55: [----------] 4 tests from GenconfTest (2 ms total) +55: [----------] 4 tests from GenconfTest (97 ms total) 55: 55: [----------] 2 tests from GenionTest 55: [ RUN ] GenionTest.HighConcentrationIonPlacement @@ -240344,7 +240425,7 @@ 55: Replacing solvent molecule 155 (atom 465) with CL 55: Replacing solvent molecule 99 (atom 297) with CL 55: -55: Setting the LD random seed to -67969177 +55: Setting the LD random seed to -1178781961 55: 55: Generated 331705 of the 331705 non-bonded parameter combinations 55: @@ -240364,7 +240445,7 @@ 55: Will try to add 4 NA ions and 4 CL ions. 55: Select a continuous group of solvent molecules 55: Selected 1: 'Water' -55: [ OK ] GenionTest.HighConcentrationIonPlacement (333 ms) +55: [ OK ] GenionTest.HighConcentrationIonPlacement (232 ms) 55: [ RUN ] GenionTest.NoIonPlacement 55: 55: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_input.mdp]: @@ -240396,7 +240477,7 @@ 55: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 55: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 55: No ions to add, will just copy input configuration. -55: Setting the LD random seed to -202189880 +55: Setting the LD random seed to -562706465 55: 55: Generated 331705 of the 331705 non-bonded parameter combinations 55: @@ -240413,8 +240494,8 @@ 55: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 55: 55: This run will generate roughly 0 Mb of data -55: [ OK ] GenionTest.NoIonPlacement (328 ms) -55: [----------] 2 tests from GenionTest (661 ms total) +55: [ OK ] GenionTest.NoIonPlacement (213 ms) +55: [----------] 2 tests from GenionTest (446 ms total) 55: 55: [----------] 1 test from GenRestrTest 55: [ RUN ] GenRestrTest.SimpleRestraintsGenerated @@ -240432,8 +240513,8 @@ 55: Group 9 ( SideChain-H) has 35 elements 55: Select a group: Select group to position restrain 55: Selected 3: 'C-alpha' -55: [ OK ] GenRestrTest.SimpleRestraintsGenerated (1 ms) -55: [----------] 1 test from GenRestrTest (1 ms total) +55: [ OK ] GenRestrTest.SimpleRestraintsGenerated (2 ms) +55: [----------] 1 test from GenRestrTest (2 ms total) 55: 55: [----------] 9 tests from PreprocessingAtomTypesTest 55: [ RUN ] PreprocessingAtomTypesTest.EmptyOnCreate @@ -240502,7 +240583,7 @@ 55: 55: There were 2 NOTEs 55: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GromppDirectiveTest_edgeCaseAtomTypeNames_directives.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -55: Setting the LD random seed to -35684353 +55: Setting the LD random seed to -33817091 55: 55: Generated 10 of the 10 non-bonded parameter combinations 55: @@ -240510,7 +240591,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to 2065419516 +55: Setting gen_seed to -1140850705 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -240526,7 +240607,7 @@ 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data -55: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (24 ms) +55: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (5 ms) 55: [ RUN ] GromppDirectiveTest.NoteOnDihedralNotSumToZero 55: Ignoring obsolete mdp entry 'title' 55: Generating 1-4 interactions: fudge = 0.5 @@ -240556,7 +240637,7 @@ 55: 55: 55: There were 3 NOTEs -55: Setting the LD random seed to -268468817 +55: Setting the LD random seed to -71565729 55: 55: Generated 10 of the 10 non-bonded parameter combinations 55: @@ -240564,7 +240645,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to 502003419 +55: Setting gen_seed to -1073758311 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -240580,10 +240661,10 @@ 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data -55: [ OK ] GromppDirectiveTest.NoteOnDihedralNotSumToZero (274 ms) +55: [ OK ] GromppDirectiveTest.NoteOnDihedralNotSumToZero (3 ms) 55: [ RUN ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy 55: [ OK ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy (0 ms) -55: [----------] 3 tests from GromppDirectiveTest (299 ms total) +55: [----------] 3 tests from GromppDirectiveTest (8 ms total) 55: 55: [----------] 6 tests from InsertMoleculesTest 55: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration @@ -240720,7 +240801,7 @@ 55: Writing generated configuration to /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoEnlargedBox_out.gro 55: 55: Output configuration contains 10 atoms in 4 residues -55: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox (1 ms) +55: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox (2 ms) 55: [ RUN ] InsertMoleculesTest.InsertsMoleculesWithReplacement 55: Reading solute configuration 55: Initialising inter-atomic distances... @@ -240756,7 +240837,7 @@ 55: Writing generated configuration to /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesWithReplacement_out.gro 55: 55: Output configuration contains 632 atoms in 212 residues -55: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (3 ms) +55: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (8 ms) 55: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions 55: Initialising inter-atomic distances... 55: @@ -240793,7 +240874,7 @@ 55: 55: Output configuration contains 6 atoms in 3 residues 55: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (1 ms) -55: [----------] 6 tests from InsertMoleculesTest (10 ms total) +55: [----------] 6 tests from InsertMoleculesTest (16 ms total) 55: 55: [----------] 3 tests from MassRepartitioning 55: [ RUN ] MassRepartitioning.ValidCaseWorks @@ -240846,14 +240927,14 @@ 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: -55: [ OK ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment (1 ms) +55: [ OK ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment (2 ms) 55: [ RUN ] GetIrTest.AcceptsEmptyLines 55: 55: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsEmptyLines_input.mdp]: 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: -55: [ OK ] GetIrTest.AcceptsEmptyLines (1 ms) +55: [ OK ] GetIrTest.AcceptsEmptyLines (2 ms) 55: [ RUN ] GetIrTest.MtsCheckNstcalcenergy 55: 55: ERROR 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstcalcenergy_input.mdp]: @@ -240864,7 +240945,7 @@ 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: -55: [ OK ] GetIrTest.MtsCheckNstcalcenergy (1 ms) +55: [ OK ] GetIrTest.MtsCheckNstcalcenergy (2 ms) 55: [ RUN ] GetIrTest.MtsCheckNstenergy 55: 55: ERROR 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstenergy_input.mdp]: @@ -240910,7 +240991,7 @@ 55: compressibility must be > 0 when using pressure coupling Berendsen 55: 55: -55: [ OK ] GetIrTest.MtsCheckNstpcouple (1 ms) +55: [ OK ] GetIrTest.MtsCheckNstpcouple (2 ms) 55: [ RUN ] GetIrTest.MtsCheckNstdhdl 55: 55: ERROR 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstdhdl_input.mdp]: @@ -240955,14 +241036,14 @@ 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: -55: [ OK ] GetIrTest.AcceptsElectricFieldPulsed (1 ms) +55: [ OK ] GetIrTest.AcceptsElectricFieldPulsed (3 ms) 55: [ RUN ] GetIrTest.AcceptsElectricFieldOscillating 55: 55: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldOscillating_input.mdp]: 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: -55: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (1 ms) +55: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (3 ms) 55: [ RUN ] GetIrTest.RejectsDuplicateOldAndNewKeys 55: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (0 ms) 55: [ RUN ] GetIrTest.AcceptsImplicitSolventNo @@ -240980,7 +241061,7 @@ 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: -55: [ OK ] GetIrTest.AcceptsMimic (1 ms) +55: [ OK ] GetIrTest.AcceptsMimic (2 ms) 55: [ RUN ] GetIrTest.AcceptsTransformationCoord 55: 55: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsTransformationCoord_input.mdp, line 11]: @@ -241097,10 +241178,10 @@ 55: 55: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta (1 ms) 55: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep -55: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (1 ms) +55: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (2 ms) 55: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta 55: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (1 ms) -55: [----------] 35 tests from GetIrTest (50 ms total) +55: [----------] 35 tests from GetIrTest (60 ms total) 55: 55: [----------] 6 tests from SolvateTest 55: [ RUN ] SolvateTest.cs_box_Works @@ -241231,7 +241312,7 @@ 55: 55: Processing topology 55: Adding line for 886 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_cs_cp_p_Works_spc-and-methanol.top) -55: [ OK ] SolvateTest.cs_cp_p_Works (173 ms) +55: [ OK ] SolvateTest.cs_cp_p_Works (12 ms) 55: [ RUN ] SolvateTest.shell_Works 55: Reading solute configuration 55: Reading solvent configuration @@ -241275,7 +241356,7 @@ 55: Density : 279.3 (g/l) 55: Number of solvent molecules: 252 55: -55: [ OK ] SolvateTest.shell_Works (8 ms) +55: [ OK ] SolvateTest.shell_Works (7 ms) 55: [ RUN ] SolvateTest.update_Topology_Works 55: Reading solute configuration 55: Reading solvent configuration @@ -241322,7 +241403,7 @@ 55: Processing topology 55: Adding line for 1876 solvent molecules with resname (HOH) to topology file (/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) 55: Adding line for 2169 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) -55: [ OK ] SolvateTest.update_Topology_Works (178 ms) +55: [ OK ] SolvateTest.update_Topology_Works (49 ms) 55: [ RUN ] SolvateTest.cs_pdb_big_box_Works 55: Reading solvent configuration 55: @@ -241363,8 +241444,8 @@ 55: Density : 826.409 (g/l) 55: Number of solvent molecules: 221 55: -55: [ OK ] SolvateTest.cs_pdb_big_box_Works (122 ms) -55: [----------] 6 tests from SolvateTest (499 ms total) +55: [ OK ] SolvateTest.cs_pdb_big_box_Works (4 ms) +55: [----------] 6 tests from SolvateTest (92 ms total) 55: 55: [----------] 1 test from TopDirTests 55: [ RUN ] TopDirTests.NamesArrayHasCorrectSize @@ -241642,7 +241723,7 @@ 55: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 55: Skipping interaction type that does not represent a interaction with parameters converted in grompp 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVtemp_dl (0 ms) -55: [----------] 95 tests from InteractionFunctionKind/ConvertInteractionsTest (2 ms total) +55: [----------] 95 tests from InteractionFunctionKind/ConvertInteractionsTest (1 ms total) 55: 55: [----------] 45 tests from SinglePeptideFragments/EditconfTest 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 @@ -241650,7 +241731,7 @@ 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 (2 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 (3 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/1 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -241668,25 +241749,25 @@ 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/3 (1 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/3 (3 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/4 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/4 (1 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/4 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/5 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/5 (1 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/5 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/6 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/6 (1 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/6 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/7 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -241728,7 +241809,7 @@ 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 (1 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/3 55: 55: Select a group for output: @@ -241738,7 +241819,7 @@ 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/3 (0 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/3 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/4 55: 55: Select a group for output: @@ -241801,7 +241882,7 @@ 55: box volume : 338.10 (nm^3) 55: shift : 0.212 1.187 3.527 (nm) 55: new center : 4.028 2.819 3.723 (nm) -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/0 (2 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/0 (3 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/1 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -241866,7 +241947,7 @@ 55: box volume : 338.10 (nm^3) 55: shift : 0.212 1.187 3.527 (nm) 55: new center : 4.028 2.819 3.723 (nm) -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/5 (1 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/5 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/6 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -241879,7 +241960,7 @@ 55: box volume : 338.10 (nm^3) 55: shift : 0.212 1.187 3.527 (nm) 55: new center : 4.028 2.819 3.723 (nm) -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/6 (1 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/6 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/7 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -241892,7 +241973,7 @@ 55: box volume : 338.10 (nm^3) 55: shift : 0.212 1.187 3.527 (nm) 55: new center : 4.028 2.819 3.723 (nm) -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/7 (1 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/7 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/8 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -241925,7 +242006,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 (2 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 (4 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/1 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -241985,7 +242066,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/3 (1 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/3 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/4 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -242045,7 +242126,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/6 (1 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/6 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/7 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -242123,7 +242204,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/1 (2 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/1 (4 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/2 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -242142,7 +242223,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/2 (2 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/2 (3 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/3 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -242161,7 +242242,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/3 (1 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/3 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/4 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -242180,7 +242261,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/4 (1 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/4 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/5 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -242199,7 +242280,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/5 (1 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/5 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/6 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -242218,7 +242299,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/6 (1 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/6 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/7 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -242257,7 +242338,7 @@ 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? 55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/8 (1 ms) -55: [----------] 45 tests from SinglePeptideFragments/EditconfTest (73 ms total) +55: [----------] 45 tests from SinglePeptideFragments/EditconfTest (104 ms total) 55: 55: [----------] 16 tests from CorrectVelocity/MaxwellTest 55: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/0 @@ -242292,7 +242373,7 @@ 55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/14 (0 ms) 55: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/15 55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/15 (0 ms) -55: [----------] 16 tests from CorrectVelocity/MaxwellTest (9 ms total) +55: [----------] 16 tests from CorrectVelocity/MaxwellTest (8 ms total) 55: 55: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/0 @@ -242320,7 +242401,7 @@ 55: 55: 55: There were 2 NOTEs -55: Setting the LD random seed to -1915241221 +55: Setting the LD random seed to -92279815 55: 55: Generated 3 of the 3 non-bonded parameter combinations 55: @@ -242328,7 +242409,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to -82053 +55: Setting gen_seed to 2073943543 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -242344,7 +242425,7 @@ 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data -55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/2 (66 ms) +55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/2 (3 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/3 55: Ignoring obsolete mdp entry 'title' 55: Generating 1-4 interactions: fudge = 0.5 @@ -242366,7 +242447,7 @@ 55: 55: 55: There were 2 NOTEs -55: Setting the LD random seed to -873890894 +55: Setting the LD random seed to -1128269061 55: 55: Generated 3 of the 3 non-bonded parameter combinations 55: @@ -242374,7 +242455,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to -70127809 +55: Setting gen_seed to 989855615 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -242390,7 +242471,7 @@ 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data -55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/3 (191 ms) +55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/3 (2 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/4 55: Ignoring obsolete mdp entry 'title' 55: Generating 1-4 interactions: fudge = 0.5 @@ -242412,7 +242493,7 @@ 55: 55: 55: There were 2 NOTEs -55: Setting the LD random seed to 1039114149 +55: Setting the LD random seed to -278448129 55: 55: Generated 3 of the 3 non-bonded parameter combinations 55: @@ -242420,7 +242501,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to -16777217 +55: Setting gen_seed to -1432666113 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -242436,7 +242517,7 @@ 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data -55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/4 (127 ms) +55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/4 (5 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/5 55: Ignoring obsolete mdp entry 'title' 55: Generating 1-4 interactions: fudge = 0.5 @@ -242458,7 +242539,7 @@ 55: 55: 55: There were 2 NOTEs -55: Setting the LD random seed to -69255841 +55: Setting the LD random seed to 2146528619 55: 55: Generated 3 of the 3 non-bonded parameter combinations 55: @@ -242466,7 +242547,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to -201998854 +55: Setting gen_seed to -708739395 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -242482,7 +242563,7 @@ 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data -55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/5 (200 ms) +55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/5 (3 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/6 55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/6 (0 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/7 @@ -242524,7 +242605,7 @@ 55: 55: 55: There were 2 NOTEs -55: Setting the LD random seed to -817381409 +55: Setting the LD random seed to -4797220 55: 55: Generated 3 of the 3 non-bonded parameter combinations 55: @@ -242532,7 +242613,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to -99657 +55: Setting gen_seed to 1877864188 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -242548,7 +242629,7 @@ 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data -55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/16 (160 ms) +55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/16 (4 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/17 55: Ignoring obsolete mdp entry 'title' 55: Generating 1-4 interactions: fudge = 0.5 @@ -242570,7 +242651,7 @@ 55: 55: 55: There were 2 NOTEs -55: Setting the LD random seed to 2128572330 +55: Setting the LD random seed to 1667792372 55: 55: Generated 3 of the 3 non-bonded parameter combinations 55: @@ -242578,7 +242659,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to -1098916380 +55: Setting gen_seed to -1090543905 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -242594,7 +242675,7 @@ 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data -55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/17 (44 ms) +55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/17 (19 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/18 55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/18 (0 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/19 @@ -242622,7 +242703,7 @@ 55: 55: 55: There were 2 NOTEs -55: Setting the LD random seed to -1712128281 +55: Setting the LD random seed to -339513540 55: 55: Generated 3 of the 3 non-bonded parameter combinations 55: @@ -242630,7 +242711,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to -2115690 +55: Setting gen_seed to -140513421 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -242646,13 +242727,13 @@ 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data -55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 (85 ms) +55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 (2 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/22 55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/22 (0 ms) -55: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest (880 ms total) +55: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest (46 ms total) 55: 55: [----------] Global test environment tear-down -55: [==========] 260 tests from 16 test suites ran. (2491 ms total) +55: [==========] 260 tests from 16 test suites ran. (885 ms total) 55: [ PASSED ] 220 tests. 55: [ SKIPPED ] 40 tests, listed below: 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/GB_1_2_Pol_ @@ -242695,7 +242776,7 @@ 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVbonded_dl 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVrestraint_dl 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVtemp_dl -55/96 Test #55: GmxPreprocessTests ........................... Passed 2.70 sec +55/96 Test #55: GmxPreprocessTests ........................... Passed 1.20 sec test 56 Start 56: Pdb2gmx1Test @@ -242784,7 +242865,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (142 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -242867,7 +242948,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (210 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -242946,7 +243027,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (206 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243027,7 +243108,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (139 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (17 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243110,7 +243191,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (216 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (51 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243193,7 +243274,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (154 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243279,7 +243360,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (305 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243361,7 +243442,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (323 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243445,7 +243526,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (96 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (45 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243531,7 +243612,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (137 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (67 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243611,7 +243692,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (154 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (35 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243694,7 +243775,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (142 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (28 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243773,7 +243854,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (108 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (25 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243854,7 +243935,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (69 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243937,7 +244018,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (220 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (127 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244020,7 +244101,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (205 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (35 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244106,7 +244187,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (211 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244188,7 +244269,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (153 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244272,7 +244353,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (37 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (29 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244358,7 +244439,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (349 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (55 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244438,7 +244519,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (145 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244521,7 +244602,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (195 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244600,7 +244681,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (184 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244681,7 +244762,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (213 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244764,7 +244845,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (342 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (48 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244847,7 +244928,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (50 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244933,7 +245014,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (147 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -245015,7 +245096,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (173 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -245099,7 +245180,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (101 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -245185,13 +245266,13 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (258 ms) -56: [----------] 30 tests from Oplsaa/Pdb2gmxTest (5398 ms total) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (56 ms) +56: [----------] 30 tests from Oplsaa/Pdb2gmxTest (975 ms total) 56: 56: [----------] Global test environment tear-down -56: [==========] 30 tests from 1 test suite ran. (5398 ms total) +56: [==========] 30 tests from 1 test suite ran. (975 ms total) 56: [ PASSED ] 30 tests. -56/96 Test #56: Pdb2gmx1Test ................................. Passed 5.66 sec +56/96 Test #56: Pdb2gmx1Test ................................. Passed 1.19 sec test 57 Start 57: Pdb2gmx2Test @@ -245416,7 +245497,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (38 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (26 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -245635,7 +245716,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (107 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (26 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -245850,7 +245931,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (156 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (25 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -246067,7 +246148,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (143 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (24 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -246286,7 +246367,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (272 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (44 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -246505,7 +246586,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (280 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (27 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -246727,7 +246808,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (103 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (27 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -246945,7 +247026,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (137 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (27 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -247165,7 +247246,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (115 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (28 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -247387,7 +247468,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (173 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (45 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -247603,7 +247684,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (124 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -247822,7 +247903,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (316 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -248037,7 +248118,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (145 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -248254,7 +248335,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (289 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -248473,7 +248554,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (153 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (43 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -248692,7 +248773,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -248914,7 +248995,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (55 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -249132,7 +249213,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -249352,7 +249433,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -249574,8 +249655,8 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (185 ms) -57: [----------] 20 tests from G43a1/Pdb2gmxTest (2867 ms total) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (50 ms) +57: [----------] 20 tests from G43a1/Pdb2gmxTest (586 ms total) 57: 57: [----------] 20 tests from G53a6/Pdb2gmxTest 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -249803,7 +249884,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (30 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -250032,7 +250113,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (26 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -250942,7 +251023,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (26 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -251402,7 +251483,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (88 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (24 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -251632,7 +251713,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (26 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (25 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -251864,7 +251945,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (44 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (45 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -252090,7 +252171,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (44 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (26 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -252544,7 +252625,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (45 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (25 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -252771,7 +252852,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (26 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -253000,7 +253081,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (41 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (48 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -253229,7 +253310,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (38 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -253461,7 +253542,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (26 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (31 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -253689,7 +253770,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (24 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (28 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -253919,7 +254000,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (25 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (27 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -254151,13 +254232,13 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (44 ms) -57: [----------] 20 tests from G53a6/Pdb2gmxTest (686 ms total) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (45 ms) +57: [----------] 20 tests from G53a6/Pdb2gmxTest (617 ms total) 57: 57: [----------] Global test environment tear-down -57: [==========] 40 tests from 2 test suites ran. (3554 ms total) +57: [==========] 40 tests from 2 test suites ran. (1203 ms total) 57: [ PASSED ] 40 tests. -57/96 Test #57: Pdb2gmx2Test ................................. Passed 3.75 sec +57/96 Test #57: Pdb2gmx2Test ................................. Passed 1.42 sec test 58 Start 58: Pdb2gmx3Test @@ -254257,7 +254338,7 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (140 ms) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (28 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -254351,7 +254432,7 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (98 ms) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (29 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -254441,7 +254522,7 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (138 ms) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (31 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -254533,7 +254614,7 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (26 ms) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (27 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -254627,7 +254708,7 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (58 ms) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (66 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -254721,7 +254802,7 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (209 ms) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (55 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -254818,7 +254899,7 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (229 ms) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (171 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -254911,7 +254992,7 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (351 ms) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (41 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -255006,7 +255087,7 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (138 ms) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (323 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -255103,8 +255184,8 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (390 ms) -58: [----------] 10 tests from Amber/Pdb2gmxTest (1781 ms total) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (122 ms) +58: [----------] 10 tests from Amber/Pdb2gmxTest (898 ms total) 58: 58: [----------] 1 test from AmberTip4p/Pdb2gmxTest 58: [ RUN ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full @@ -255182,8 +255263,8 @@ 58: The Amber99sb-ildn force field and the tip4p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (12 ms) -58: [----------] 1 test from AmberTip4p/Pdb2gmxTest (12 ms total) +58: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (15 ms) +58: [----------] 1 test from AmberTip4p/Pdb2gmxTest (16 ms total) 58: 58: [----------] 12 tests from Charmm/Pdb2gmxTest 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -255283,7 +255364,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (40 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (87 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -255384,7 +255465,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (335 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (112 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -255481,7 +255562,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (178 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (31 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -255580,7 +255661,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (220 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (33 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -255681,7 +255762,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (365 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (100 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -255768,7 +255849,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (130 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (14 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -255869,7 +255950,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (101 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (25 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -255973,7 +256054,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (142 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (27 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -256073,7 +256154,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (183 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (35 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -256175,7 +256256,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (92 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (26 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -256279,7 +256360,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (512 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (72 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -256369,8 +256450,8 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (185 ms) -58: [----------] 12 tests from Charmm/Pdb2gmxTest (2489 ms total) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (13 ms) +58: [----------] 12 tests from Charmm/Pdb2gmxTest (580 ms total) 58: 58: [----------] 8 tests from ChainSep/Pdb2gmxTest 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file @@ -256484,7 +256565,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (245 ms) +58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (22 ms) 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -256678,7 +256759,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (129 ms) +58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (20 ms) 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -256790,7 +256871,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (76 ms) +58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (58 ms) 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -256984,7 +257065,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (325 ms) +58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (20 ms) 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -257102,7 +257183,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (130 ms) +58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (119 ms) 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -257340,7 +257421,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (481 ms) +58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (41 ms) 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -257446,7 +257527,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (504 ms) +58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (39 ms) 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -257597,8 +257678,8 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (184 ms) -58: [----------] 8 tests from ChainSep/Pdb2gmxTest (2079 ms total) +58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (33 ms) +58: [----------] 8 tests from ChainSep/Pdb2gmxTest (357 ms total) 58: 58: [----------] 4 tests from ChainChanges/Pdb2gmxTest 58: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file @@ -257742,7 +257823,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (189 ms) +58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (27 ms) 58: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -257884,7 +257965,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (282 ms) +58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (23 ms) 58: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -258026,7 +258107,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (208 ms) +58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (24 ms) 58: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -258168,8 +258249,8 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (363 ms) -58: [----------] 4 tests from ChainChanges/Pdb2gmxTest (1043 ms total) +58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (25 ms) +58: [----------] 4 tests from ChainChanges/Pdb2gmxTest (101 ms total) 58: 58: [----------] 4 tests from Cyclic/Pdb2gmxTest 58: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file @@ -258426,7 +258507,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (529 ms) +58: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (235 ms) 58: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -258513,7 +258594,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (138 ms) +58: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (61 ms) 58: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -258693,7 +258774,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (508 ms) +58: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (296 ms) 58: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -258780,13 +258861,13 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (159 ms) -58: [----------] 4 tests from Cyclic/Pdb2gmxTest (1336 ms total) +58: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (55 ms) +58: [----------] 4 tests from Cyclic/Pdb2gmxTest (650 ms total) 58: 58: [----------] Global test environment tear-down -58: [==========] 39 tests from 6 test suites ran. (8742 ms total) +58: [==========] 39 tests from 6 test suites ran. (2604 ms total) 58: [ PASSED ] 39 tests. -58/96 Test #58: Pdb2gmx3Test ................................. Passed 9.03 sec +58/96 Test #58: Pdb2gmx3Test ................................. Passed 2.84 sec test 59 Start 59: CorrelationsTest @@ -258797,26 +258878,26 @@ 59: [----------] Global test environment set-up. 59: [----------] 10 tests from AutocorrTest 59: [ RUN ] AutocorrTest.EacNormal -59: [ OK ] AutocorrTest.EacNormal (36 ms) +59: [ OK ] AutocorrTest.EacNormal (47 ms) 59: [ RUN ] AutocorrTest.EacNoNormalize -59: [ OK ] AutocorrTest.EacNoNormalize (21 ms) +59: [ OK ] AutocorrTest.EacNoNormalize (37 ms) 59: [ RUN ] AutocorrTest.EacCos -59: [ OK ] AutocorrTest.EacCos (50 ms) +59: [ OK ] AutocorrTest.EacCos (68 ms) 59: [ RUN ] AutocorrTest.EacVector -59: [ OK ] AutocorrTest.EacVector (70 ms) +59: [ OK ] AutocorrTest.EacVector (106 ms) 59: [ RUN ] AutocorrTest.EacRcross 59: [ OK ] AutocorrTest.EacRcross (1 ms) 59: [ RUN ] AutocorrTest.EacP0 -59: [ OK ] AutocorrTest.EacP0 (68 ms) +59: [ OK ] AutocorrTest.EacP0 (95 ms) 59: [ RUN ] AutocorrTest.EacP1 -59: [ OK ] AutocorrTest.EacP1 (71 ms) +59: [ OK ] AutocorrTest.EacP1 (105 ms) 59: [ RUN ] AutocorrTest.EacP2 -59: [ OK ] AutocorrTest.EacP2 (143 ms) +59: [ OK ] AutocorrTest.EacP2 (223 ms) 59: [ RUN ] AutocorrTest.EacP3 -59: [ OK ] AutocorrTest.EacP3 (2 ms) +59: [ OK ] AutocorrTest.EacP3 (5 ms) 59: [ RUN ] AutocorrTest.EacP4 -59: [ OK ] AutocorrTest.EacP4 (67 ms) -59: [----------] 10 tests from AutocorrTest (535 ms total) +59: [ OK ] AutocorrTest.EacP4 (100 ms) +59: [----------] 10 tests from AutocorrTest (794 ms total) 59: 59: [----------] 10 tests from ExpfitTest 59: [ RUN ] ExpfitTest.EffnEXP1 @@ -258847,9 +258928,9 @@ 59: [----------] 1 test from ManyAutocorrelationTest (0 ms total) 59: 59: [----------] Global test environment tear-down -59: [==========] 21 tests from 3 test suites ran. (568 ms total) +59: [==========] 21 tests from 3 test suites ran. (827 ms total) 59: [ PASSED ] 21 tests. -59/96 Test #59: CorrelationsTest ............................. Passed 0.77 sec +59/96 Test #59: CorrelationsTest ............................. Passed 1.06 sec test 60 Start 60: AnalysisDataUnitTests @@ -258884,7 +258965,7 @@ 60: [ OK ] AnalysisDataCommonTest/0.CanAddModuleAfterStoredData (0 ms) 60: [ RUN ] AnalysisDataCommonTest/0.LimitedStorageWorks 60: [ OK ] AnalysisDataCommonTest/0.LimitedStorageWorks (0 ms) -60: [----------] 8 tests from AnalysisDataCommonTest/0 (2 ms total) +60: [----------] 8 tests from AnalysisDataCommonTest/0 (1 ms total) 60: 60: [----------] 8 tests from AnalysisDataCommonTest/1, where TypeParam = gmx::test::(anonymous namespace)::DataSetsInputData 60: [ RUN ] AnalysisDataCommonTest/1.CallsModuleCorrectly @@ -258903,7 +258984,7 @@ 60: [ OK ] AnalysisDataCommonTest/1.CanAddModuleAfterStoredData (0 ms) 60: [ RUN ] AnalysisDataCommonTest/1.LimitedStorageWorks 60: [ OK ] AnalysisDataCommonTest/1.LimitedStorageWorks (0 ms) -60: [----------] 8 tests from AnalysisDataCommonTest/1 (2 ms total) +60: [----------] 8 tests from AnalysisDataCommonTest/1 (1 ms total) 60: 60: [----------] 8 tests from AnalysisDataCommonTest/2, where TypeParam = gmx::test::(anonymous namespace)::MultipointInputData 60: [ RUN ] AnalysisDataCommonTest/2.CallsModuleCorrectly @@ -258967,14 +259048,14 @@ 60: [ OK ] AverageModuleTest.CanCustomizeXAxis (0 ms) 60: [ RUN ] AverageModuleTest.CanCustomizeNonUniformXAxis 60: [ OK ] AverageModuleTest.CanCustomizeNonUniformXAxis (0 ms) -60: [----------] 6 tests from AverageModuleTest (2 ms total) +60: [----------] 6 tests from AverageModuleTest (3 ms total) 60: 60: [----------] 2 tests from FrameAverageModuleTest 60: [ RUN ] FrameAverageModuleTest.BasicTest 60: [ OK ] FrameAverageModuleTest.BasicTest (0 ms) 60: [ RUN ] FrameAverageModuleTest.HandlesMultipleDataSets 60: [ OK ] FrameAverageModuleTest.HandlesMultipleDataSets (0 ms) -60: [----------] 2 tests from FrameAverageModuleTest (0 ms total) +60: [----------] 2 tests from FrameAverageModuleTest (1 ms total) 60: 60: [----------] 7 tests from AnalysisHistogramSettingsTest 60: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromBins @@ -259007,7 +259088,7 @@ 60: [ OK ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll (0 ms) 60: [ RUN ] WeightedHistogramModuleTest.HandlesMultipleDataSets 60: [ OK ] WeightedHistogramModuleTest.HandlesMultipleDataSets (0 ms) -60: [----------] 3 tests from WeightedHistogramModuleTest (1 ms total) +60: [----------] 3 tests from WeightedHistogramModuleTest (2 ms total) 60: 60: [----------] 3 tests from BinAverageModuleTest 60: [ RUN ] BinAverageModuleTest.ComputesCorrectly @@ -259027,7 +259108,7 @@ 60: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth (0 ms) 60: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins 60: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins (0 ms) -60: [----------] 4 tests from AbstractAverageHistogramTest (1 ms total) +60: [----------] 4 tests from AbstractAverageHistogramTest (2 ms total) 60: 60: [----------] 3 tests from LifetimeModuleTest 60: [ RUN ] LifetimeModuleTest.BasicTest @@ -259039,7 +259120,7 @@ 60: [----------] 3 tests from LifetimeModuleTest (1 ms total) 60: 60: [----------] Global test environment tear-down -60: [==========] 69 tests from 14 test suites ran. (21 ms total) +60: [==========] 69 tests from 14 test suites ran. (23 ms total) 60: [ PASSED ] 69 tests. 60/96 Test #60: AnalysisDataUnitTests ........................ Passed 0.25 sec test 61 @@ -259062,8 +259143,8 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (1 ms) -61: [----------] 1 test from OutputSelectorDeathTest (1 ms total) +61: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (2 ms) +61: [----------] 1 test from OutputSelectorDeathTest (2 ms total) 61: 61: [----------] 5 tests from TrajectoryFrameWriterTest 61: [ RUN ] TrajectoryFrameWriterTest.RejectsWrongFiletype @@ -259123,10 +259204,10 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (2 ms) +61: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (3 ms) 61: [ RUN ] TrajectoryFrameWriterTest.TNGOutputWorks 61: [ OK ] TrajectoryFrameWriterTest.TNGOutputWorks (0 ms) -61: [----------] 5 tests from TrajectoryFrameWriterTest (6 ms total) +61: [----------] 5 tests from TrajectoryFrameWriterTest (8 ms total) 61: 61: [----------] 5 tests from OutputAdapterContainer 61: [ RUN ] OutputAdapterContainer.MakeEmpty @@ -259224,7 +259305,7 @@ 61: using another file format for your input. 61: 61: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (1 ms) -61: [----------] 5 tests from SetAtomsTest (6 ms total) +61: [----------] 5 tests from SetAtomsTest (8 ms total) 61: 61: [----------] 2 tests from SetBothTimeTest 61: [ RUN ] SetBothTimeTest.StartTimeZeroWorks @@ -259318,7 +259399,7 @@ 61: using another file format for your input. 61: 61: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (1 ms) -61: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (7 ms total) +61: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (9 ms total) 61: 61: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles 61: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/0 @@ -259357,7 +259438,7 @@ 61: using another file format for your input. 61: 61: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (1 ms) -61: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (3 ms total) +61: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (5 ms total) 61: 61: [----------] 3 tests from ModuleUnSupported/SetAtomsUnSupportedFiles 61: [ RUN ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/0 @@ -259390,7 +259471,7 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/0 (2 ms) +61: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/0 (3 ms) 61: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/1 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -259412,7 +259493,7 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (2 ms) +61: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (3 ms) 61: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/2 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -259434,7 +259515,7 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (2 ms) +61: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (3 ms) 61: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/3 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -259456,8 +259537,8 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (2 ms) -61: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (9 ms total) +61: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (3 ms) +61: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (14 ms total) 61: 61: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles 61: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/0 @@ -259496,7 +259577,7 @@ 61: using another file format for your input. 61: 61: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/2 (1 ms) -61: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (3 ms total) +61: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (4 ms total) 61: 61: [----------] 3 tests from ModuleUnSupported/SetVelocityUnSupportedFiles 61: [ RUN ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/0 @@ -259532,7 +259613,7 @@ 61: using another file format for your input. 61: 61: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/1 (1 ms) -61: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles (2 ms total) +61: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles (3 ms total) 61: 61: [----------] 4 tests from ModuleUnSupported/SetForceUnSupportedFiles 61: [ RUN ] ModuleUnSupported/SetForceUnSupportedFiles.Works/0 @@ -259570,7 +259651,7 @@ 61: using another file format for your input. 61: 61: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 (1 ms) -61: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles (2 ms total) +61: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles (3 ms total) 61: 61: [----------] 4 tests from ModuleUnSupported/SetPrecisionUnSupportedFiles 61: [ RUN ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/0 @@ -259632,12 +259713,12 @@ 61: using another file format for your input. 61: 61: [ OK ] ModuleSupported/NoOptionalOutput.Works/3 (1 ms) -61: [----------] 4 tests from ModuleSupported/NoOptionalOutput (4 ms total) +61: [----------] 4 tests from ModuleSupported/NoOptionalOutput (6 ms total) 61: 61: [----------] Global test environment tear-down -61: [==========] 67 tests from 20 test suites ran. (51 ms total) +61: [==========] 67 tests from 20 test suites ran. (68 ms total) 61: [ PASSED ] 67 tests. -61/96 Test #61: CoordinateIOTests ............................ Passed 0.45 sec +61/96 Test #61: CoordinateIOTests ............................ Passed 0.29 sec test 62 Start 62: TrajectoryAnalysisUnitTests @@ -259672,7 +259753,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] AngleModuleTest.ComputesDihedrals (1 ms) +62: [ OK ] AngleModuleTest.ComputesDihedrals (2 ms) 62: [ RUN ] AngleModuleTest.ComputesVectorPairAngles 62: Analyzed topology coordinates 62: @@ -259685,7 +259766,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] AngleModuleTest.ComputesVectorPairAngles (1 ms) +62: [ OK ] AngleModuleTest.ComputesVectorPairAngles (2 ms) 62: [ RUN ] AngleModuleTest.ComputesVectorPlanePairAngles 62: Analyzed topology coordinates 62: @@ -259698,7 +259779,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] AngleModuleTest.ComputesVectorPlanePairAngles (1 ms) +62: [ OK ] AngleModuleTest.ComputesVectorPlanePairAngles (2 ms) 62: [ RUN ] AngleModuleTest.ComputesPlaneZAxisAngles 62: Analyzed topology coordinates 62: @@ -259711,7 +259792,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] AngleModuleTest.ComputesPlaneZAxisAngles (1 ms) +62: [ OK ] AngleModuleTest.ComputesPlaneZAxisAngles (2 ms) 62: [ RUN ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles 62: Analyzed topology coordinates 62: @@ -259724,7 +259805,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles (1 ms) +62: [ OK ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles (2 ms) 62: [ RUN ] AngleModuleTest.ComputesVectorTimeZeroAngles 62: Reading frames from gro file 'Test system for different angles', 33 atoms. 62: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -259739,7 +259820,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (1 ms) +62: [ OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (2 ms) 62: [ RUN ] AngleModuleTest.ComputesMultipleAngles 62: Analyzed topology coordinates 62: @@ -259752,7 +259833,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] AngleModuleTest.ComputesMultipleAngles (1 ms) +62: [ OK ] AngleModuleTest.ComputesMultipleAngles (2 ms) 62: [ RUN ] AngleModuleTest.HandlesDynamicSelections 62: Analyzed topology coordinates 62: @@ -259765,7 +259846,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] AngleModuleTest.HandlesDynamicSelections (1 ms) +62: [ OK ] AngleModuleTest.HandlesDynamicSelections (2 ms) 62: [ RUN ] AngleModuleTest.HandlesOneVsMultipleVectorAngles 62: Analyzed topology coordinates 62: @@ -259778,7 +259859,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorAngles (1 ms) +62: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorAngles (2 ms) 62: [ RUN ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles 62: Analyzed topology coordinates 62: @@ -259791,8 +259872,8 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (1 ms) -62: [----------] 11 tests from AngleModuleTest (18 ms total) +62: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (2 ms) +62: [----------] 11 tests from AngleModuleTest (25 ms total) 62: 62: [----------] 5 tests from ClustsizeTest 62: [ RUN ] ClustsizeTest.NoMolDefaultCutoff @@ -259803,7 +259884,7 @@ 62: Total number of atoms in clusters = 24 62: cmid: 2, cmax: 4, max_size: 6 62: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 -62: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (1 ms) +62: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (4 ms) 62: [ RUN ] ClustsizeTest.NoMolShortCutoff 62: Reading frames from pdb file Reading frame 0 time 0.000 Group 0 ( SOL) has 24 elements 62: There is one group in the index @@ -259812,7 +259893,7 @@ 62: Total number of atoms in clusters = 24 62: cmid: 1, cmax: 6, max_size: 6 62: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 -62: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (22 ms) +62: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (2 ms) 62: [ RUN ] ClustsizeTest.MolDefaultCutoff 62: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -259821,7 +259902,7 @@ 62: Total number of atoms in clusters = 8 62: cmid: 2, cmax: 4, max_size: 2 62: 50%100%cmid: 2, cmax: 6, max_size: 2 -62: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (210 ms) +62: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (3 ms) 62: [ RUN ] ClustsizeTest.MolShortCutoff 62: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -259830,7 +259911,7 @@ 62: Total number of atoms in clusters = 8 62: cmid: 1, cmax: 6, max_size: 2 62: 50%100%cmid: 2, cmax: 6, max_size: 2 -62: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (300 ms) +62: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (5 ms) 62: [ RUN ] ClustsizeTest.MolCSize 62: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -259839,8 +259920,8 @@ 62: Total number of atoms in clusters = 8 62: cmid: 2, cmax: 4, max_size: 2 62: 50%100%cmid: 2, cmax: 6, max_size: 2 -62: 50%100%[ OK ] ClustsizeTest.MolCSize (129 ms) -62: [----------] 5 tests from ClustsizeTest (664 ms total) +62: 50%100%[ OK ] ClustsizeTest.MolCSize (3 ms) +62: [----------] 5 tests from ClustsizeTest (18 ms total) 62: 62: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest 62: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp @@ -259889,7 +259970,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 -62: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (5 ms) +62: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (6 ms) 62: [ RUN ] ConvertTrjModuleTest.WorksWithAtomAdding 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -259904,7 +259985,7 @@ 62: Reading frame 1 time 0.000 Last frame 1 time 0.000 62: Analyzed 2 frames, last time 0.000 62: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (1 ms) -62: [----------] 4 tests from ConvertTrjModuleTest (14 ms total) +62: [----------] 4 tests from ConvertTrjModuleTest (16 ms total) 62: 62: [----------] 6 tests from DistanceModuleTest 62: [ RUN ] DistanceModuleTest.ComputesDistances @@ -259961,7 +260042,7 @@ 62: Number of samples: 3 62: Average distance: 1.72076 nm 62: Standard deviation: 1.24839 nm -62: [ OK ] DistanceModuleTest.HandlesDynamicSelections (1 ms) +62: [ OK ] DistanceModuleTest.HandlesDynamicSelections (2 ms) 62: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroup 62: Analyzed topology coordinates 62: @@ -259978,7 +260059,7 @@ 62: Number of samples: 2 62: Average distance: 1.00000 nm 62: Standard deviation: 0.00000 nm -62: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (3 ms) +62: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (5 ms) 62: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices 62: Analyzed topology coordinates 62: @@ -259995,7 +260076,7 @@ 62: Number of samples: 2 62: Average distance: 1.00000 nm 62: Standard deviation: 0.00000 nm -62: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (3 ms) +62: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (4 ms) 62: [ RUN ] DistanceModuleTest.HandlesSelectionFromLargeGroup 62: Analyzed topology coordinates 62: @@ -260013,7 +260094,7 @@ 62: Average distance: 1.82913 nm 62: Standard deviation: 0.78478 nm 62: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (3 ms) -62: [----------] 6 tests from DistanceModuleTest (16 ms total) +62: [----------] 6 tests from DistanceModuleTest (20 ms total) 62: 62: [----------] 2 tests from ExtractClusterModuleTest 62: [ RUN ] ExtractClusterModuleTest.WorksWithAllAtoms @@ -260021,13 +260102,13 @@ 62: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 62: Analyzed 26 frames, last time 0.050 62: There are 8 clusters containing 26 structures, highest framenr is 25 -62: [ OK ] ExtractClusterModuleTest.WorksWithAllAtoms (2 ms) +62: [ OK ] ExtractClusterModuleTest.WorksWithAllAtoms (1 ms) 62: [ RUN ] ExtractClusterModuleTest.WorksWithAtomSubset 62: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 62: Analyzed 26 frames, last time 0.050 62: There are 8 clusters containing 26 structures, highest framenr is 25 -62: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (2 ms) -62: [----------] 2 tests from ExtractClusterModuleTest (4 ms total) +62: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (1 ms) +62: [----------] 2 tests from ExtractClusterModuleTest (3 ms total) 62: 62: [----------] 2 tests from FreeVolumeModuleTest 62: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolume @@ -260096,7 +260177,7 @@ 62: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 62: Molecular van der Waals volume assuming homogeneity: 0.1256 +/- 0.0000 nm^3 62: Fractional free volume 0.194 +/- 0.000 -62: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (48 ms) +62: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (57 ms) 62: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolumeSelection 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) @@ -260153,8 +260234,8 @@ 62: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 62: Molecular van der Waals volume assuming homogeneity: 0.1247 +/- 0.0000 nm^3 62: Fractional free volume 0.200 +/- 0.000 -62: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (48 ms) -62: [----------] 2 tests from FreeVolumeModuleTest (97 ms total) +62: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (54 ms) +62: [----------] 2 tests from FreeVolumeModuleTest (112 ms total) 62: 62: [----------] 13 tests from MsdModuleTest 62: [ RUN ] MsdModuleTest.threeDimensionalDiffusion @@ -260170,7 +260251,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] MsdModuleTest.threeDimensionalDiffusion (1 ms) +62: [ OK ] MsdModuleTest.threeDimensionalDiffusion (2 ms) 62: [ RUN ] MsdModuleTest.twoDimensionalDiffusion 62: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 62: Analyzed 10 frames, last time 9.000 @@ -260198,7 +260279,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] MsdModuleTest.oneDimensionalDiffusion (1 ms) +62: [ OK ] MsdModuleTest.oneDimensionalDiffusion (2 ms) 62: [ RUN ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau 62: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 62: Analyzed 10 frames, last time 9.000 @@ -260212,7 +260293,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau (1 ms) +62: [ OK ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau (2 ms) 62: [ RUN ] MsdModuleTest.multipleGroupsWork 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_multipleGroupsWork.mdp]: @@ -260252,7 +260333,7 @@ 62: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 62: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 62: Analyzed 21 frames, last time 40.000 -62: Setting the LD random seed to -538976450 +62: Setting the LD random seed to -1050663 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -260281,7 +260362,7 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MsdModuleTest.multipleGroupsWork (16 ms) +62: [ OK ] MsdModuleTest.multipleGroupsWork (19 ms) 62: [ RUN ] MsdModuleTest.subPicosecondTrajectoryWorks 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_subPicosecondTrajectoryWorks.mdp]: @@ -260321,7 +260402,7 @@ 62: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 62: Reading frame 2 time 0.200 Reading frame 3 time 0.300 Reading frame 4 time 0.400 Reading frame 5 time 0.500 Reading frame 6 time 0.600 Reading frame 7 time 0.700 Reading frame 8 time 0.800 Reading frame 9 time 0.900 Reading frame 10 time 1.000 Reading frame 11 time 1.100 Reading frame 12 time 1.200 Reading frame 13 time 1.300 Reading frame 14 time 1.400 Reading frame 15 time 1.500 Reading frame 16 time 1.600 Reading frame 17 time 1.700 Reading frame 18 time 1.800 Reading frame 19 time 1.900 Reading frame 20 time 2.000 Last frame 20 time 2.000 62: Analyzed 21 frames, last time 2.000 -62: Setting the LD random seed to -134622171 +62: Setting the LD random seed to -281544833 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -260350,7 +260431,7 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MsdModuleTest.subPicosecondTrajectoryWorks (218 ms) +62: [ OK ] MsdModuleTest.subPicosecondTrajectoryWorks (18 ms) 62: [ RUN ] MsdModuleTest.trestartLessThanDt 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.mdp]: @@ -260386,7 +260467,7 @@ 62: There were 5 NOTEs 62: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -62: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -1812168841 +62: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -8843369 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -260415,7 +260496,7 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MsdModuleTest.trestartLessThanDt (12 ms) +62: [ OK ] MsdModuleTest.trestartLessThanDt (15 ms) 62: [ RUN ] MsdModuleTest.trestartGreaterThanDt 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.mdp]: @@ -260453,7 +260534,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 62: Analyzed 21 frames, last time 40.000 -62: Setting the LD random seed to 1876279283 +62: Setting the LD random seed to -143149837 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -260482,7 +260563,7 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MsdModuleTest.trestartGreaterThanDt (385 ms) +62: [ OK ] MsdModuleTest.trestartGreaterThanDt (18 ms) 62: [ RUN ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.mdp]: @@ -260518,7 +260599,7 @@ 62: There were 5 NOTEs 62: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -62: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -1199661057 +62: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -1744849057 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -260547,7 +260628,7 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt (13 ms) +62: [ OK ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt (15 ms) 62: [ RUN ] MsdModuleTest.molTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.mdp]: @@ -260585,7 +260666,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 62: Analyzed 21 frames, last time 40.000 -62: Setting the LD random seed to 1441517463 +62: Setting the LD random seed to -52433025 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -260614,7 +260695,7 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MsdModuleTest.molTest (212 ms) +62: [ OK ] MsdModuleTest.molTest (18 ms) 62: [ RUN ] MsdModuleTest.beginFit 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_beginFit.mdp]: @@ -260654,7 +260735,7 @@ 62: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 62: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 62: Analyzed 21 frames, last time 40.000 -62: Setting the LD random seed to 1336253982 +62: Setting the LD random seed to 922090415 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -260683,7 +260764,7 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MsdModuleTest.beginFit (15 ms) +62: [ OK ] MsdModuleTest.beginFit (18 ms) 62: [ RUN ] MsdModuleTest.endFit 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.mdp]: @@ -260723,7 +260804,7 @@ 62: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 62: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 62: Analyzed 21 frames, last time 40.000 -62: Setting the LD random seed to -412614913 +62: Setting the LD random seed to 2147286367 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -260752,7 +260833,7 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MsdModuleTest.endFit (27 ms) +62: [ OK ] MsdModuleTest.endFit (16 ms) 62: [ RUN ] MsdModuleTest.notEnoughPointsForFitErrorEstimate 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_notEnoughPointsForFitErrorEstimate.mdp]: @@ -260795,7 +260876,7 @@ 62: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 62: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 62: Analyzed 21 frames, last time 40.000 -62: Setting the LD random seed to -877791241 +62: Setting the LD random seed to -25199635 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -260824,8 +260905,8 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (19 ms) -62: [----------] 13 tests from MsdModuleTest (929 ms total) +62: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (24 ms) +62: [----------] 13 tests from MsdModuleTest (175 ms total) 62: 62: [----------] 9 tests from PairDistanceModuleTest 62: [ RUN ] PairDistanceModuleTest.ComputesAllDistances @@ -260945,7 +261026,7 @@ 62: using another file format for your input. 62: 62: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (1 ms) -62: [----------] 9 tests from PairDistanceModuleTest (13 ms total) +62: [----------] 9 tests from PairDistanceModuleTest (11 ms total) 62: 62: [----------] 5 tests from RdfModuleTest 62: [ RUN ] RdfModuleTest.BasicTest @@ -260960,7 +261041,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] RdfModuleTest.BasicTest (12 ms) +62: [ OK ] RdfModuleTest.BasicTest (11 ms) 62: [ RUN ] RdfModuleTest.SelectionsSolelyFromIndexFileWork 62: Reading frames from gro file '216H2O,WATJP01,SPC216,SPC-MODEL,300K,BOX(M)=1.86206NM,WFVG,MAR. 1984', 648 atoms. 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 @@ -260978,7 +261059,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (11 ms) +62: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (12 ms) 62: [ RUN ] RdfModuleTest.CalculatesSurf 62: Analyzed topology coordinates 62: @@ -261004,8 +261085,8 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] RdfModuleTest.CalculatesXY (13 ms) -62: [----------] 5 tests from RdfModuleTest (53 ms total) +62: [ OK ] RdfModuleTest.CalculatesXY (14 ms) +62: [----------] 5 tests from RdfModuleTest (55 ms total) 62: 62: [----------] 5 tests from SasaModuleTest 62: [ RUN ] SasaModuleTest.BasicTest @@ -261095,7 +261176,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Analyzed topology coordinates -62: [ OK ] SasaModuleTest.HandlesSelectedResidues (3 ms) +62: [ OK ] SasaModuleTest.HandlesSelectedResidues (5 ms) 62: [ RUN ] SasaModuleTest.WritesConnollySurfaceWithSolute 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -261139,7 +261220,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Analyzed topology coordinates -62: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (2 ms) +62: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (3 ms) 62: [ RUN ] SasaModuleTest.HandlesDynamicOutputGroup 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -261183,7 +261264,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Analyzed topology coordinates -62: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (4 ms) +62: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (5 ms) 62: [ RUN ] SasaModuleTest.HandlesDynamicCalculationGroup 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -261227,8 +261308,8 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Analyzed topology coordinates -62: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (4 ms) -62: [----------] 5 tests from SasaModuleTest (23 ms total) +62: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (6 ms) +62: [----------] 5 tests from SasaModuleTest (28 ms total) 62: 62: [----------] 8 tests from SelectModuleTest 62: [ RUN ] SelectModuleTest.BasicTest @@ -261245,7 +261326,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] SelectModuleTest.BasicTest (2 ms) +62: [ OK ] SelectModuleTest.BasicTest (4 ms) 62: [ RUN ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput 62: Reading frames from gro file 'Test system', 15 atoms. 62: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -261260,7 +261341,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput (1 ms) +62: [ OK ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput (2 ms) 62: [ RUN ] SelectModuleTest.HandlesPDBOutputWithPDBInput 62: Reading frames from gro file 'Test system', 15 atoms. 62: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -261275,7 +261356,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] SelectModuleTest.HandlesPDBOutputWithPDBInput (1 ms) +62: [ OK ] SelectModuleTest.HandlesPDBOutputWithPDBInput (2 ms) 62: [ RUN ] SelectModuleTest.HandlesMaxPDBOutput 62: Reading frames from gro file 'Test system', 15 atoms. 62: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -261290,7 +261371,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] SelectModuleTest.HandlesMaxPDBOutput (1 ms) +62: [ OK ] SelectModuleTest.HandlesMaxPDBOutput (2 ms) 62: [ RUN ] SelectModuleTest.HandlesSelectedPDBOutput 62: Reading frames from gro file 'Test system', 15 atoms. 62: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -261305,7 +261386,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] SelectModuleTest.HandlesSelectedPDBOutput (1 ms) +62: [ OK ] SelectModuleTest.HandlesSelectedPDBOutput (2 ms) 62: [ RUN ] SelectModuleTest.NormalizesSizes 62: Analyzed topology coordinates 62: @@ -261345,7 +261426,7 @@ 62: using another file format for your input. 62: 62: [ OK ] SelectModuleTest.WritesResidueIndices (1 ms) -62: [----------] 8 tests from SelectModuleTest (13 ms total) +62: [----------] 8 tests from SelectModuleTest (18 ms total) 62: 62: [----------] 10 tests from SurfaceAreaTest 62: [ RUN ] SurfaceAreaTest.ComputesSinglePoint @@ -261368,7 +261449,7 @@ 62: [ OK ] SurfaceAreaTest.Computes100PointsWithRectangularPBC (1 ms) 62: [ RUN ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC 62: [ OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (1 ms) -62: [----------] 10 tests from SurfaceAreaTest (6 ms total) +62: [----------] 10 tests from SurfaceAreaTest (7 ms total) 62: 62: [----------] 4 tests from TopologyInformation 62: [ RUN ] TopologyInformation.CantWorkWithoutReadingAFile @@ -261430,7 +261511,7 @@ 62: There were 4 NOTEs 62: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -62: Setting the LD random seed to -335746050 +62: Setting the LD random seed to 492826524 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -261444,8 +261525,8 @@ 62: Analysing Protein... 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (330 ms) -62: [----------] 4 tests from TopologyInformation (333 ms total) +62: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (255 ms) +62: [----------] 4 tests from TopologyInformation (257 ms total) 62: 62: [----------] 4 tests from TrajectoryModuleTest 62: [ RUN ] TrajectoryModuleTest.BasicTest @@ -261477,7 +261558,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] TrajectoryModuleTest.PlotsXOnly (1 ms) +62: [ OK ] TrajectoryModuleTest.PlotsXOnly (3 ms) 62: [ RUN ] TrajectoryModuleTest.HandlesNoVelocities 62: Reading frames from gro file 'Test system', 15 atoms. 62: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -261508,7 +261589,7 @@ 62: using another file format for your input. 62: 62: [ OK ] TrajectoryModuleTest.HandlesNoForces (1 ms) -62: [----------] 4 tests from TrajectoryModuleTest (7 ms total) +62: [----------] 4 tests from TrajectoryModuleTest (9 ms total) 62: 62: [----------] 5 tests from UnionFinderTest 62: [ RUN ] UnionFinderTest.WorksEmpty @@ -261561,7 +261642,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/0 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/0 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/1 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261594,7 +261675,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/1 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/1 (16 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/2 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261627,7 +261708,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/2 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/2 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/3 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261660,7 +261741,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/3 (25 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/3 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/4 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261693,7 +261774,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/4 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/4 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/5 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261759,7 +261840,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/6 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/6 (17 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/7 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261825,7 +261906,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/8 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/8 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/9 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261891,7 +261972,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/10 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/10 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/11 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261924,7 +262005,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/11 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/11 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/12 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261957,7 +262038,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/12 (15 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/12 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/13 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262023,7 +262104,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/14 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/14 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/15 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262056,7 +262137,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/15 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/15 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/16 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262089,7 +262170,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/16 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/16 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/17 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262122,7 +262203,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/17 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/17 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/18 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262188,7 +262269,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/19 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/19 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/20 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262221,7 +262302,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/20 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/20 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/21 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262287,7 +262368,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/22 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/22 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/23 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262320,7 +262401,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/23 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/23 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/24 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262386,7 +262467,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/25 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/25 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/26 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262518,7 +262599,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/29 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/29 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/30 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262551,7 +262632,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/30 (15 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/30 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/31 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262683,7 +262764,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/34 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/34 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/35 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262716,7 +262797,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/35 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/35 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/36 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262749,7 +262830,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/36 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/36 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/37 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262782,7 +262863,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/37 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/37 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/38 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262815,7 +262896,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/38 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/38 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/39 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262848,7 +262929,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/39 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/39 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/40 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262881,7 +262962,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/40 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/40 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/41 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262914,7 +262995,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/41 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/41 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/42 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262947,7 +263028,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/42 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/42 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/43 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262980,7 +263061,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/43 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/43 (16 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/44 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263013,7 +263094,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/44 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/44 (16 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/45 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263046,7 +263127,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/45 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/45 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/46 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263112,7 +263193,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/47 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/47 (16 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/48 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263145,7 +263226,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/48 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/48 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/49 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263178,7 +263259,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/49 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/49 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/50 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263211,7 +263292,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/50 (15 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/50 (16 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/51 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263244,7 +263325,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/51 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/51 (16 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/52 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263310,7 +263391,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/53 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/53 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/54 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263376,7 +263457,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/55 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/55 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/56 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263409,7 +263490,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/56 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/56 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/57 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263442,7 +263523,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/57 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/57 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/58 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263475,7 +263556,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/58 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/58 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/59 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263541,7 +263622,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/60 (23 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/60 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/61 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263607,7 +263688,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/62 (21 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/62 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/63 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263640,7 +263721,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/63 (18 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/63 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/64 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263673,7 +263754,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/64 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/64 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/65 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263706,7 +263787,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/65 (21 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/65 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/66 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263739,7 +263820,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/66 (15 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/66 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/67 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263772,7 +263853,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/67 (16 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/67 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/68 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263838,7 +263919,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/69 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/69 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/70 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263871,7 +263952,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/70 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/70 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/71 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263904,7 +263985,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/71 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/71 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/72 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264003,7 +264084,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/74 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/74 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/75 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264036,7 +264117,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/75 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/75 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/76 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264069,7 +264150,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/76 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/76 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/77 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264102,7 +264183,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/77 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/77 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/78 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264135,7 +264216,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/78 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/78 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/79 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264168,7 +264249,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/79 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/79 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/80 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264201,7 +264282,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/80 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/80 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/81 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264234,7 +264315,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/81 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/81 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/82 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264267,7 +264348,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/82 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/82 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/83 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264300,7 +264381,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/83 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/83 (16 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/84 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264333,7 +264414,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/84 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/84 (17 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/85 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264366,7 +264447,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/85 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/85 (18 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/86 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264399,7 +264480,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/86 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/86 (16 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/87 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264432,7 +264513,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/87 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/87 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/88 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264465,7 +264546,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/88 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/88 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/89 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264498,7 +264579,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/89 (98 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/89 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/90 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264564,7 +264645,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/91 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/91 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/92 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264597,7 +264678,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/92 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/92 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/93 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264663,7 +264744,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/94 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/94 (16 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/95 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264729,7 +264810,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/96 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/96 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/97 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264762,7 +264843,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/97 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/97 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/98 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264795,7 +264876,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/98 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/98 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/99 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264894,7 +264975,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/101 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/101 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/102 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264927,7 +265008,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/102 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/102 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/103 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264960,7 +265041,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/103 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/103 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/104 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264993,7 +265074,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/104 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/104 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/105 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265059,7 +265140,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/106 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/106 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/107 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265125,7 +265206,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/108 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/108 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/109 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265191,7 +265272,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/110 (118 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/110 (19 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/111 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265224,7 +265305,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/111 (340 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/111 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/112 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265257,7 +265338,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/112 (241 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/112 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/113 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265290,7 +265371,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/113 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/113 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/114 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265323,7 +265404,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/114 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/114 (16 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/115 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265356,7 +265437,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/115 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/115 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/116 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265389,7 +265470,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/116 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/116 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/117 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265422,7 +265503,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/117 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/117 (16 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/118 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265455,7 +265536,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/118 (102 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/118 (16 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/119 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265488,7 +265569,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/119 (167 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/119 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/120 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265521,7 +265602,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/120 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/120 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/121 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265587,7 +265668,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/122 (135 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/122 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/123 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265653,7 +265734,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/124 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/124 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/125 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265686,7 +265767,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/125 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/125 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/126 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265719,7 +265800,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/126 (178 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/126 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/127 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265752,7 +265833,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/127 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/127 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/128 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265884,7 +265965,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/131 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/131 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/132 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265917,7 +265998,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/132 (137 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/132 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/133 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265950,7 +266031,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/133 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/133 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/134 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265983,7 +266064,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/134 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/134 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/135 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266016,7 +266097,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/135 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/135 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/136 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266049,7 +266130,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/136 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/136 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/137 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266082,7 +266163,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/137 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/137 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/138 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266115,7 +266196,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/138 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/138 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/139 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266148,7 +266229,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/139 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/139 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/140 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266181,7 +266262,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/140 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/140 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/141 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266214,7 +266295,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/141 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/141 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/142 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266247,7 +266328,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/142 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/142 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/143 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266280,7 +266361,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/143 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/143 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/144 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266313,7 +266394,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/144 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/144 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/145 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266346,7 +266427,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/145 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/145 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/146 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266412,7 +266493,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/147 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/147 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/148 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266478,7 +266559,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/149 (219 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/149 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/150 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266511,7 +266592,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/150 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/150 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/151 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266544,7 +266625,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/151 (216 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/151 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/152 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266610,7 +266691,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/153 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/153 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/154 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266643,7 +266724,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/154 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/154 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/155 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266676,7 +266757,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/155 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/155 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/156 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266709,7 +266790,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/156 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/156 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/157 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266742,7 +266823,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/157 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/157 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/158 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266775,7 +266856,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/158 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/158 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/159 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266808,7 +266889,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/159 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/159 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/160 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266841,7 +266922,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/160 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/160 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/161 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266874,7 +266955,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/161 (83 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/161 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/162 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266907,7 +266988,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/162 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/162 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/163 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266940,7 +267021,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/163 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/163 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/164 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266973,7 +267054,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/164 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/164 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/165 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267006,7 +267087,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/165 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/165 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/166 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267039,7 +267120,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/166 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/166 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/167 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267072,7 +267153,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/167 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/167 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/168 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267138,7 +267219,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/169 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/169 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/170 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267171,7 +267252,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/170 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/170 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/171 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267204,7 +267285,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/171 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/171 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/172 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267237,7 +267318,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/172 (229 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/172 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/173 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267270,7 +267351,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/173 (203 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/173 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/174 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267303,7 +267384,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/174 (171 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/174 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/175 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267336,7 +267417,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/175 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/175 (76 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/176 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267369,7 +267450,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/176 (116 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/176 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/177 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267402,7 +267483,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/177 (208 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/177 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/178 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267435,7 +267516,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/178 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/178 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/179 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267468,7 +267549,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/179 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/179 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/180 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267501,7 +267582,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/180 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/180 (22 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/181 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267534,7 +267615,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/181 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/181 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/182 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267567,7 +267648,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/182 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/182 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/183 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267600,7 +267681,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/183 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/183 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/184 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267633,7 +267714,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/184 (37 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/184 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/185 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267666,7 +267747,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/185 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/185 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/186 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267699,7 +267780,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/186 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/186 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/187 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267732,7 +267813,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/187 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/187 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/188 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267765,7 +267846,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/188 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/188 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/189 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267798,7 +267879,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/189 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/189 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/190 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267831,7 +267912,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/190 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/190 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/191 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267864,8 +267945,8 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/191 (10 ms) -62: [----------] 192 tests from MoleculeTests/DsspModuleTest (5288 ms total) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/191 (11 ms) +62: [----------] 192 tests from MoleculeTests/DsspModuleTest (2741 ms total) 62: 62: [----------] 3 tests from GyrateTests/GyrateModuleTest 62: [ RUN ] GyrateTests/GyrateModuleTest.Works/0 @@ -267873,20 +267954,20 @@ 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 -62: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (4 ms) +62: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (5 ms) 62: [ RUN ] GyrateTests/GyrateModuleTest.Works/1 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 -62: [ OK ] GyrateTests/GyrateModuleTest.Works/1 (4 ms) +62: [ OK ] GyrateTests/GyrateModuleTest.Works/1 (5 ms) 62: [ RUN ] GyrateTests/GyrateModuleTest.Works/2 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (4 ms) -62: [----------] 3 tests from GyrateTests/GyrateModuleTest (13 ms total) +62: [----------] 3 tests from GyrateTests/GyrateModuleTest (15 ms total) 62: 62: [----------] 96 tests from HBondTests/HbondModuleTest 62: [ RUN ] HBondTests/HbondModuleTest.Works/0 @@ -267906,7 +267987,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/0 (7 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/0 (9 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/1 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267924,7 +268005,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/1 (7 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/1 (8 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/2 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267942,7 +268023,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/2 (46 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/2 (8 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/3 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267960,7 +268041,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/3 (7 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/3 (8 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/4 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267978,7 +268059,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/4 (7 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/4 (9 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/5 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267996,7 +268077,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/5 (7 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/5 (10 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/6 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268014,7 +268095,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/6 (6 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/6 (8 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/7 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268032,7 +268113,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/7 (6 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/7 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/8 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268050,7 +268131,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/8 (7 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/8 (10 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/9 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268068,7 +268149,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/9 (7 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/9 (8 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/10 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268086,7 +268167,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/10 (6 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/10 (8 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/11 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268104,7 +268185,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/11 (6 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/11 (8 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/12 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268122,7 +268203,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/12 (7 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/12 (8 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/13 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268140,7 +268221,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/13 (7 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/13 (8 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/14 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268158,7 +268239,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/14 (6 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/14 (9 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/15 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268176,7 +268257,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/15 (6 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/15 (9 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/16 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268194,7 +268275,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/16 (7 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/16 (9 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/17 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268212,7 +268293,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/17 (7 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/17 (13 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/18 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268230,7 +268311,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/18 (6 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/18 (8 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/19 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268248,7 +268329,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/19 (6 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/19 (14 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/20 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268266,7 +268347,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/20 (7 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/20 (13 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/21 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268284,7 +268365,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/21 (7 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/21 (9 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/22 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268302,7 +268383,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/22 (7 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/22 (8 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/23 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268320,7 +268401,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/23 (7 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/23 (8 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/24 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268338,7 +268419,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/24 (7 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/24 (9 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/25 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268356,7 +268437,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/25 (7 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/25 (12 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/26 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268374,7 +268455,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/26 (6 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/26 (13 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/27 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268392,7 +268473,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/27 (6 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/27 (14 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/28 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268410,7 +268491,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/28 (7 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/28 (13 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/29 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268428,7 +268509,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/29 (7 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/29 (14 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/30 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268446,7 +268527,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/30 (6 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/30 (11 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/31 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268464,7 +268545,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/31 (6 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/31 (11 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/32 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268483,7 +268564,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/32 (35 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/32 (82 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/33 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268502,7 +268583,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/33 (33 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/33 (70 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/34 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268521,7 +268602,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/34 (34 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/34 (71 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/35 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268540,7 +268621,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/35 (32 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/35 (67 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/36 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268559,7 +268640,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/36 (34 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/36 (72 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/37 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268578,7 +268659,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/37 (33 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/37 (58 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/38 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268616,7 +268697,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/39 (341 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/39 (45 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/40 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268635,7 +268716,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/40 (196 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/40 (47 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/41 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268654,7 +268735,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/41 (286 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/41 (40 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/42 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268673,7 +268754,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/42 (200 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/42 (40 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/43 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268692,7 +268773,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/43 (31 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/43 (40 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/44 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268711,7 +268792,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/44 (33 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/44 (59 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/45 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268730,7 +268811,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/45 (250 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/45 (57 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/46 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268749,7 +268830,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/46 (169 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/46 (51 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/47 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268768,7 +268849,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/47 (31 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/47 (42 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/48 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268788,7 +268869,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/48 (33 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/48 (42 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/49 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268808,7 +268889,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/49 (32 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/49 (41 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/50 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268828,7 +268909,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/50 (179 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/50 (54 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/51 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268848,7 +268929,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/51 (237 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/51 (38 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/52 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268868,7 +268949,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/52 (148 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/52 (47 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/53 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268888,7 +268969,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/53 (188 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/53 (67 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/54 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268908,7 +268989,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/54 (197 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/54 (67 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/55 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268928,7 +269009,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/55 (36 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/55 (68 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/56 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268948,7 +269029,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/56 (116 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/56 (67 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/57 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268968,7 +269049,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/57 (33 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/57 (50 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/58 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268988,7 +269069,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/58 (33 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/58 (40 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/59 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269008,7 +269089,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/59 (48 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/59 (39 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/60 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269028,7 +269109,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/60 (35 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/60 (40 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/61 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269048,7 +269129,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/61 (35 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/61 (39 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/62 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269068,7 +269149,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/62 (46 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/62 (39 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/63 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269088,7 +269169,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/63 (33 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/63 (39 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/64 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269106,7 +269187,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/64 (33 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/64 (40 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/65 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269124,7 +269205,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/65 (33 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/65 (41 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/66 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269142,7 +269223,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/66 (36 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/66 (39 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/67 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269160,7 +269241,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/67 (49 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/67 (39 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/68 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269178,7 +269259,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/68 (38 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/68 (39 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/69 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269196,7 +269277,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/69 (38 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/69 (43 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/70 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269214,7 +269295,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/70 (42 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/70 (41 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/71 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269232,7 +269313,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/71 (39 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/71 (40 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/72 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269268,7 +269349,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/73 (55 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/73 (41 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/74 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269286,7 +269367,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/74 (85 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/74 (79 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/75 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269304,7 +269385,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/75 (34 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/75 (41 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/76 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269322,7 +269403,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/76 (249 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/76 (40 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/77 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269340,7 +269421,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/77 (35 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/77 (41 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/78 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269358,7 +269439,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/78 (204 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/78 (41 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/79 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269376,7 +269457,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/79 (110 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/79 (41 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/80 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269394,7 +269475,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/80 (68 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/80 (38 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/81 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269412,7 +269493,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/81 (33 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/81 (38 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/82 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269430,7 +269511,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/82 (32 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/82 (38 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/83 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269448,7 +269529,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/83 (32 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/83 (40 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/84 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269466,7 +269547,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/84 (42 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/84 (40 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/85 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269484,7 +269565,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/85 (33 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/85 (42 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/86 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269502,7 +269583,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/86 (46 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/86 (41 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/87 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269520,7 +269601,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/87 (34 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/87 (41 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/88 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269538,7 +269619,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/88 (34 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/88 (43 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/89 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269556,7 +269637,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/89 (126 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/89 (41 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/90 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269574,7 +269655,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/90 (35 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/90 (43 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/91 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269592,7 +269673,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/91 (54 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/91 (42 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/92 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269610,7 +269691,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/92 (35 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/92 (43 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/93 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269628,7 +269709,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/93 (92 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/93 (43 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/94 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269646,7 +269727,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/94 (909 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/94 (42 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/95 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269664,8 +269745,8 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/95 (245 ms) -62: [----------] 96 tests from HBondTests/HbondModuleTest (6782 ms total) +62: [ OK ] HBondTests/HbondModuleTest.Works/95 (39 ms) +62: [----------] 96 tests from HBondTests/HbondModuleTest (3806 ms total) 62: 62: [----------] 4 tests from MoleculeTests/ScatteringModule 62: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/0 @@ -269691,7 +269772,7 @@ 62: DOI: 10.1134/S1027451013060372 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (20 ms) +62: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (7 ms) 62: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/1 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 62: Last frame 0 time 0.000 @@ -269723,7 +269804,7 @@ 62: DOI: 10.1107/S0567739468000550 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (360 ms) +62: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (195 ms) 62: [ RUN ] MoleculeTests/ScatteringModule.MCMode/0 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 62: Last frame 0 time 0.000 @@ -269747,7 +269828,7 @@ 62: DOI: 10.1134/S1027451013060372 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/ScatteringModule.MCMode/0 (52 ms) +62: [ OK ] MoleculeTests/ScatteringModule.MCMode/0 (6 ms) 62: [ RUN ] MoleculeTests/ScatteringModule.MCMode/1 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 62: Last frame 0 time 0.000 @@ -269779,13 +269860,13 @@ 62: DOI: 10.1107/S0567739468000550 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (45 ms) -62: [----------] 4 tests from MoleculeTests/ScatteringModule (480 ms total) +62: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (44 ms) +62: [----------] 4 tests from MoleculeTests/ScatteringModule (255 ms total) 62: 62: [----------] Global test environment tear-down -62: [==========] 393 tests from 21 test suites ran. (14764 ms total) +62: [==========] 393 tests from 21 test suites ran. (7583 ms total) 62: [ PASSED ] 393 tests. -62/96 Test #62: TrajectoryAnalysisUnitTests .................. Passed 14.97 sec +62/96 Test #62: TrajectoryAnalysisUnitTests .................. Passed 7.81 sec test 63 Start 63: EnergyAnalysisUnitTests @@ -269810,8 +269891,8 @@ 63: 63: 63: Wrote 8 lambda values with 101 samples as 808 dH data blocks to /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/energyanalysis/tests/Testing/Temporary/DhdlTest_ExtractDhdl_dhdl.xvg -63: [ OK ] DhdlTest.ExtractDhdl (101 ms) -63: [----------] 1 test from DhdlTest (101 ms total) +63: [ OK ] DhdlTest.ExtractDhdl (6 ms) +63: [----------] 1 test from DhdlTest (6 ms total) 63: 63: [----------] 1 test from OriresTest 63: [ RUN ] OriresTest.ExtractOrires @@ -269940,7 +270021,7 @@ 63: Energy Average Err.Est. RMSD Tot-Drift 63: ------------------------------------------------------------------------------- 63: 1/Viscosity 57767.2 -- 10666.2 -25998 (m s/kg) -63: [ OK ] EnergyTest.ExtractEnergyWithNumberInName (0 ms) +63: [ OK ] EnergyTest.ExtractEnergyWithNumberInName (1 ms) 63: [ RUN ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber 63: Opened /build/reproducible-path/gromacs-2025.3/src/gromacs/energyanalysis/tests/ener_numberInName.edr as single precision energy file 63: @@ -269969,7 +270050,7 @@ 63: LJ (SR) -14.1095 -- 0.384124 0.932214 (kJ/mol) 63: 1/Viscosity 57767.2 -- 10666.2 -25998 (m s/kg) 63: [ OK ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber (0 ms) -63: [----------] 5 tests from EnergyTest (8 ms total) +63: [----------] 5 tests from EnergyTest (9 ms total) 63: 63: [----------] 3 tests from ViscosityTest 63: [ RUN ] ViscosityTest.EinsteinViscosity @@ -269995,7 +270076,7 @@ 63: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 63: 63: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -63: [ OK ] ViscosityTest.EinsteinViscosity (222 ms) +63: [ OK ] ViscosityTest.EinsteinViscosity (53 ms) 63: [ RUN ] ViscosityTest.EinsteinViscosityIntegral 63: Opened /build/reproducible-path/gromacs-2025.3/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 @@ -270019,7 +270100,7 @@ 63: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 63: 63: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -63: [ OK ] ViscosityTest.EinsteinViscosityIntegral (186 ms) +63: [ OK ] ViscosityTest.EinsteinViscosityIntegral (45 ms) 63: [ RUN ] ViscosityTest.EinsteinViscosityDefaultArguments 63: Opened /build/reproducible-path/gromacs-2025.3/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 @@ -270043,13 +270124,13 @@ 63: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 63: 63: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -63: [ OK ] ViscosityTest.EinsteinViscosityDefaultArguments (192 ms) -63: [----------] 3 tests from ViscosityTest (601 ms total) +63: [ OK ] ViscosityTest.EinsteinViscosityDefaultArguments (41 ms) +63: [----------] 3 tests from ViscosityTest (139 ms total) 63: 63: [----------] Global test environment tear-down -63: [==========] 12 tests from 5 test suites ran. (718 ms total) +63: [==========] 12 tests from 5 test suites ran. (163 ms total) 63: [ PASSED ] 12 tests. -63/96 Test #63: EnergyAnalysisUnitTests ...................... Passed 0.91 sec +63/96 Test #63: EnergyAnalysisUnitTests ...................... Passed 0.38 sec test 64 Start 64: ToolUnitTests @@ -270089,7 +270170,7 @@ 64: 64: 64: There were 4 NOTEs -64: Setting the LD random seed to -1077936257 +64: Setting the LD random seed to -1738769 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -270119,7 +270200,7 @@ 64: comm-mode = Linear 64: nstcomm = 100 64: bd-fric = 0 -64: ld-seed = -1077936257 +64: ld-seed = -1738769 64: emtol = 10 64: emstep = 0.01 64: niter = 20 @@ -273024,12 +273105,12 @@ 64: Compressed X: 156 (total 156 atoms) 64: Or. Res. Fit: 156 (total 156 atoms) 64: QMMM : 156 (total 156 atoms) -64: [ OK ] DumpTest.WorksWithTpr (7 ms) +64: [ OK ] DumpTest.WorksWithTpr (4 ms) 64: [ RUN ] DumpTest.WorksWithTprAndMdpWriting 64: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 64: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -64: [ OK ] DumpTest.WorksWithTprAndMdpWriting (75 ms) -64: [----------] 2 tests from DumpTest (82 ms total) +64: [ OK ] DumpTest.WorksWithTprAndMdpWriting (0 ms) +64: [----------] 2 tests from DumpTest (4 ms total) 64: 64: [----------] 3 tests from HelpwritingTest 64: [ RUN ] HelpwritingTest.ConvertTprWritesHelp @@ -273117,7 +273198,7 @@ 64: 'ri': residue index 64: 64: > -64: [ OK ] GmxMakeNdx.HandlesNotProtein (0 ms) +64: [ OK ] GmxMakeNdx.HandlesNotProtein (1 ms) 64: [ RUN ] GmxMakeNdx.HandlesEmptyIndexResult 64: Going to read 1 old index file(s) 64: Deducing 22 atoms in the system from indices in the index file @@ -273152,7 +273233,7 @@ 64: Group is empty 64: 64: > -64: [ OK ] GmxMakeNdx.HandlesEmptyIndexResult (0 ms) +64: [ OK ] GmxMakeNdx.HandlesEmptyIndexResult (1 ms) 64: [ RUN ] GmxMakeNdx.HandlesEmptyIndexFile 64: Going to read 1 old index file(s) 64: Deducing 6 atoms in the system from indices in the index file @@ -273170,7 +273251,7 @@ 64: Removed group 0 'System' 64: 64: > -64: [ OK ] GmxMakeNdx.HandlesEmptyIndexFile (0 ms) +64: [ OK ] GmxMakeNdx.HandlesEmptyIndexFile (1 ms) 64: [ RUN ] GmxMakeNdx.Splitres 64: 64: Reading structure file @@ -273193,7 +273274,7 @@ 64: Splitting group 1 'Water' into residues 64: 64: > -64: [ OK ] GmxMakeNdx.Splitres (0 ms) +64: [ OK ] GmxMakeNdx.Splitres (2 ms) 64: [ RUN ] GmxMakeNdx.Splitat 64: 64: Reading structure file @@ -273216,8 +273297,8 @@ 64: Splitting group 1 'Water' into atoms 64: 64: > -64: [ OK ] GmxMakeNdx.Splitat (0 ms) -64: [----------] 7 tests from GmxMakeNdx (6 ms total) +64: [ OK ] GmxMakeNdx.Splitat (1 ms) +64: [----------] 7 tests from GmxMakeNdx (10 ms total) 64: 64: [----------] 4 tests from ReportMethodsTest 64: @@ -273250,7 +273331,7 @@ 64: 64: 64: There were 4 NOTEs -64: Setting the LD random seed to -7217153 +64: Setting the LD random seed to 939521975 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -273270,7 +273351,7 @@ 64: [ OK ] ReportMethodsTest.WritesCorrectHeadersUnformatted (0 ms) 64: [ RUN ] ReportMethodsTest.WritesCorrectInformation 64: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ReportMethodsTest_lysozyme.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -64: [ OK ] ReportMethodsTest.WritesCorrectInformation (178 ms) +64: [ OK ] ReportMethodsTest.WritesCorrectInformation (0 ms) 64: [ RUN ] ReportMethodsTest.ToolEndToEndTest 64: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ReportMethodsTest_lysozyme.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 64: section: Methods @@ -273284,7 +273365,7 @@ 64: with a cut-off of 1 nm. 64: A single cut-off of 1.1 nm was used for Van der Waals interactions. 64: [ OK ] ReportMethodsTest.ToolEndToEndTest (0 ms) -64: [----------] 4 tests from ReportMethodsTest (178 ms total) +64: [----------] 4 tests from ReportMethodsTest (1 ms total) 64: 64: [----------] 4 tests from ConvertTprTest 64: [ RUN ] ConvertTprTest.ExtendRuntimeExtensionTest @@ -273323,7 +273404,7 @@ 64: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 64: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 64: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended_again.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -64: Setting the LD random seed to 1591080377 +64: Setting the LD random seed to -6078905 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -273373,7 +273454,7 @@ 64: Run end step 200000 64: Run end time 200 ps 64: -64: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (523 ms) +64: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (235 ms) 64: [ RUN ] ConvertTprTest.UntilRuntimeExtensionTest 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.mdp]: @@ -273408,7 +273489,7 @@ 64: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 64: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 64: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_extended.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -64: Setting the LD random seed to -268569701 +64: Setting the LD random seed to -269714178 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -273440,7 +273521,7 @@ 64: Run end step 100000 64: Run end time 100 ps 64: -64: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (503 ms) +64: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (233 ms) 64: [ RUN ] ConvertTprTest.nstepRuntimeExtensionTest 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.mdp]: @@ -273476,7 +273557,7 @@ 64: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 64: Setting nsteps to 102 64: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_extended.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -64: Setting the LD random seed to 1072943978 +64: Setting the LD random seed to -105906563 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -273507,7 +273588,7 @@ 64: Run end step 102 64: Run end time 0.102 ps 64: -64: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (446 ms) +64: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (233 ms) 64: [ RUN ] ConvertTprTest.generateVelocitiesTest 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.mdp]: @@ -273542,7 +273623,7 @@ 64: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 64: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 64: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_new_velocities.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -64: Setting the LD random seed to 2109734650 +64: Setting the LD random seed to -35689489 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -273556,8 +273637,8 @@ 64: Analysing Protein... 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] ConvertTprTest.generateVelocitiesTest (355 ms) -64: [----------] 4 tests from ConvertTprTest (1828 ms total) +64: [ OK ] ConvertTprTest.generateVelocitiesTest (235 ms) +64: [----------] 4 tests from ConvertTprTest (938 ms total) 64: 64: [----------] 1 test from ConvertTprNoVelocityTest 64: [ RUN ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest @@ -273595,7 +273676,7 @@ 64: 64: There were 4 NOTEs 64: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest_lysozyme.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -64: Setting the LD random seed to -201335050 +64: Setting the LD random seed to -1868854 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -273607,8 +273688,8 @@ 64: Analysing Protein... 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest (436 ms) -64: [----------] 1 test from ConvertTprNoVelocityTest (436 ms total) +64: [ OK ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest (231 ms) +64: [----------] 1 test from ConvertTprNoVelocityTest (231 ms total) 64: 64: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats 64: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr @@ -273672,7 +273753,7 @@ 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: Select group for output 64: Selected 2: 'SecondWaterMolecule' -64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_gro (0 ms) +64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_gro (1 ms) 64: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_pdb 64: Will write trr: Trajectory in portable xdr format 64: Group 0 ( System) has 6 elements @@ -273689,7 +273770,7 @@ 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: Select group for output 64: Selected 2: 'SecondWaterMolecule' -64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_pdb (0 ms) +64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_pdb (1 ms) 64: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_g96 64: Will write trr: Trajectory in portable xdr format 64: Group 0 ( System) has 6 elements @@ -273717,7 +273798,7 @@ 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: Select group for output 64: Selected 2: 'SecondWaterMolecule' -64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_trr (0 ms) +64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_trr (1 ms) 64: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_tng 64: Will write trr: Trajectory in portable xdr format 64: Group 0 ( System) has 6 elements @@ -273733,7 +273814,7 @@ 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: Select group for output 64: Selected 2: 'SecondWaterMolecule' -64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_tng (1 ms) +64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_tng (3 ms) 64: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_xtc 64: Will write trr: Trajectory in portable xdr format 64: Group 0 ( System) has 6 elements @@ -273747,7 +273828,7 @@ 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: Select group for output 64: Selected 2: 'SecondWaterMolecule' -64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_xtc (0 ms) +64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_xtc (2 ms) 64: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_gro 64: Will write trr: Trajectory in portable xdr format 64: Group 0 ( System) has 6 elements @@ -273796,7 +273877,7 @@ 64: Select group for output 64: Selected 2: 'SecondWaterMolecule' 64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_g96 (0 ms) -64: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (10 ms total) +64: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (17 ms total) 64: 64: [----------] 30 tests from Works/TrjconvDumpTest 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time__1_00 @@ -273829,7 +273910,7 @@ 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. -64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_0_30 (0 ms) +64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_0_30 (118 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_1_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 @@ -273851,7 +273932,7 @@ 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. -64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_999999_00 (0 ms) +64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_999999_00 (1 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time__1_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frame 0 time 0.000 Reading frame 0 time 0.000 @@ -273924,7 +274005,7 @@ 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. -64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time__1_00 (0 ms) +64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time__1_00 (1 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_0_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 @@ -273956,7 +274037,7 @@ 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. -64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_1_00 (0 ms) +64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_1_00 (1 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_999999_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 @@ -274053,7 +274134,7 @@ 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. -64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time__1_00 (0 ms) +64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time__1_00 (1 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_0_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frames from pdb file Reading frame 0 time 0.000 Reading frames from pdb file Reading frame 0 time 0.000 @@ -274066,7 +274147,7 @@ 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. -64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_0_00 (0 ms) +64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_0_00 (1 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_0_30 64: Will write trr: Trajectory in portable xdr format 64: Reading frames from pdb file Reading frame 0 time 0.000 Reading frames from pdb file Reading frame 0 time 0.000 @@ -274080,7 +274161,7 @@ 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. -64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_0_30 (0 ms) +64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_0_30 (1 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_1_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frames from pdb file Reading frame 0 time 0.000 Reading frames from pdb file Reading frame 0 time 0.000 @@ -274094,7 +274175,7 @@ 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. -64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_1_00 (0 ms) +64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_1_00 (1 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_999999_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frames from pdb file Reading frame 0 time 0.000 Reading frames from pdb file Reading frame 0 time 0.000 @@ -274118,7 +274199,7 @@ 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. -64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time__1_00 (0 ms) +64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time__1_00 (1 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_0_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 @@ -274139,7 +274220,7 @@ 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. -64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_0_30 (0 ms) +64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_0_30 (1 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_1_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 @@ -274161,13 +274242,13 @@ 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. -64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_999999_00 (0 ms) -64: [----------] 30 tests from Works/TrjconvDumpTest (20 ms total) +64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_999999_00 (2 ms) +64: [----------] 30 tests from Works/TrjconvDumpTest (149 ms total) 64: 64: [----------] Global test environment tear-down -64: [==========] 63 tests from 8 test suites ran. (3209 ms total) +64: [==========] 63 tests from 8 test suites ran. (1819 ms total) 64: [ PASSED ] 63 tests. -64/96 Test #64: ToolUnitTests ................................ Passed 3.46 sec +64/96 Test #64: ToolUnitTests ................................ Passed 2.03 sec test 65 Start 65: ToolWithLeaksUnitTests @@ -274228,7 +274309,7 @@ 65: Reduced ilist LJ14 from 399 to 107 entries 65: Reduced block excls from 156 to 75 index-, 1828 to 635 a-entries 65: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_selectIndexTest_extended.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -65: Setting the LD random seed to -219177113 +65: Setting the LD random seed to -2359305 65: 65: Generated 330891 of the 330891 non-bonded parameter combinations 65: @@ -274243,8 +274324,8 @@ 65: 65: This run will generate roughly 0 Mb of data 65: Selected 2: 'Protein-H' -65: [ OK ] ConvertTprTest.selectIndexTest (441 ms) -65: [----------] 1 test from ConvertTprTest (442 ms total) +65: [ OK ] ConvertTprTest.selectIndexTest (239 ms) +65: [----------] 1 test from ConvertTprTest (239 ms total) 65: 65: [----------] 1 test from ConvertTprNoVelocityTest 65: [ RUN ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity @@ -274301,7 +274382,7 @@ 65: Reduced ilist LJ14 from 399 to 107 entries 65: Reduced block excls from 156 to 75 index-, 1828 to 635 a-entries 65: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_selectIndexTestWithoutVelocity_extended.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -65: Setting the LD random seed to 1642065629 +65: Setting the LD random seed to -1066195 65: 65: Generated 330891 of the 330891 non-bonded parameter combinations 65: @@ -274314,13 +274395,13 @@ 65: 65: This run will generate roughly 0 Mb of data 65: Selected 2: 'Protein-H' -65: [ OK ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity (420 ms) -65: [----------] 1 test from ConvertTprNoVelocityTest (420 ms total) +65: [ OK ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity (226 ms) +65: [----------] 1 test from ConvertTprNoVelocityTest (226 ms total) 65: 65: [----------] Global test environment tear-down -65: [==========] 2 tests from 2 test suites ran. (862 ms total) +65: [==========] 2 tests from 2 test suites ran. (466 ms total) 65: [ PASSED ] 2 tests. -65/96 Test #65: ToolWithLeaksUnitTests ....................... Passed 1.13 sec +65/96 Test #65: ToolWithLeaksUnitTests ....................... Passed 0.68 sec test 66 Start 66: FileIOTests @@ -274350,7 +274431,7 @@ 66: [ OK ] FileMD5Test.CanComputeMD5 (1 ms) 66: [ RUN ] FileMD5Test.ReturnsErrorIfFileModeIsWrong 66: [ OK ] FileMD5Test.ReturnsErrorIfFileModeIsWrong (0 ms) -66: [----------] 2 tests from FileMD5Test (1 ms total) +66: [----------] 2 tests from FileMD5Test (2 ms total) 66: 66: [----------] 4 tests from FileTypeTest 66: [ RUN ] FileTypeTest.CorrectValueForEmptyString @@ -274372,7 +274453,7 @@ 66: [ OK ] ColorMapTest.RoundTrip (0 ms) 66: [ RUN ] ColorMapTest.SearchWorks 66: [ OK ] ColorMapTest.SearchWorks (0 ms) -66: [----------] 4 tests from ColorMapTest (0 ms total) +66: [----------] 4 tests from ColorMapTest (2 ms total) 66: 66: [----------] 4 tests from MatioTest 66: [ RUN ] MatioTest.CanWriteToFile @@ -274385,7 +274466,7 @@ 66: [ OK ] MatioTest.CanConvertToNewRealMatrix (0 ms) 66: [ RUN ] MatioTest.CanReadSingleMatrixAfterWriting 66: 33% 66%100% 33% 66%100%[ OK ] MatioTest.CanReadSingleMatrixAfterWriting (1 ms) -66: [----------] 4 tests from MatioTest (1 ms total) +66: [----------] 4 tests from MatioTest (2 ms total) 66: 66: [----------] 3 tests from MrcSerializer 66: [ RUN ] MrcSerializer.DefaultHeaderValuesAreSet @@ -274507,7 +274588,7 @@ 66: [ OK ] XvgioTest.readXvgIgnoreCommentLineWorks (0 ms) 66: [ RUN ] XvgioTest.readXvgDeprecatedWorks 66: [ OK ] XvgioTest.readXvgDeprecatedWorks (0 ms) -66: [----------] 4 tests from XvgioTest (0 ms total) +66: [----------] 4 tests from XvgioTest (1 ms total) 66: 66: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest 66: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/0 @@ -274515,10 +274596,10 @@ 66: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/1 66: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/1 (0 ms) 66: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 -66: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 (0 ms) +66: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 (1 ms) 66: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 66: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 (0 ms) -66: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (1 ms total) +66: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (3 ms total) 66: 66: [----------] 360 tests from FileTypeMatch/FileTypeTest 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/0 @@ -275251,11 +275332,11 @@ 66: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/2 66: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/2 (0 ms) 66: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/3 -66: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/3 (0 ms) -66: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (1 ms total) +66: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/3 (1 ms) +66: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (2 ms total) 66: 66: [----------] Global test environment tear-down -66: [==========] 421 tests from 17 test suites ran. (12 ms total) +66: [==========] 421 tests from 17 test suites ran. (19 ms total) 66: [ PASSED ] 421 tests. 66/96 Test #66: FileIOTests .................................. Passed 0.22 sec test 67 @@ -275467,7 +275548,7 @@ 67: [ OK ] SelectionCollectionTest.CanCopyEmptyCollection (0 ms) 67: [ RUN ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately 67: [ OK ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately (0 ms) -67: [----------] 33 tests from SelectionCollectionTest (10 ms total) +67: [----------] 33 tests from SelectionCollectionTest (9 ms total) 67: 67: [----------] 14 tests from SelectionCollectionInteractiveTest 67: [ RUN ] SelectionCollectionInteractiveTest.HandlesBasicInput @@ -275498,7 +275579,7 @@ 67: [ OK ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput (0 ms) 67: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively 67: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively (0 ms) -67: [----------] 14 tests from SelectionCollectionInteractiveTest (5 ms total) +67: [----------] 14 tests from SelectionCollectionInteractiveTest (4 ms total) 67: 67: [----------] 70 tests from SelectionCollectionDataTest 67: [ RUN ] SelectionCollectionDataTest.HandlesAllNone @@ -275552,7 +275633,7 @@ 67: [ RUN ] SelectionCollectionDataTest.HandlesPermuteModifier 67: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (1 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesPlusModifier -67: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (1 ms) +67: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesMergeModifier 67: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (1 ms) 67: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndCharges @@ -275634,14 +275715,14 @@ 67: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 67: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 (0 ms) 67: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation -67: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation (1 ms) +67: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation (0 ms) 67: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation 67: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation (1 ms) 67: [ RUN ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent 67: [ OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (0 ms) 67: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation 67: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (1 ms) -67: [----------] 70 tests from SelectionCollectionDataTest (43 ms total) +67: [----------] 70 tests from SelectionCollectionDataTest (39 ms total) 67: 67: [----------] 17 tests from SelectionOptionTest 67: [ RUN ] SelectionOptionTest.ParsesSimpleSelection @@ -275678,7 +275759,7 @@ 67: [ OK ] SelectionOptionTest.HandlesDelayedOptionalSelection (0 ms) 67: [ RUN ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster 67: [ OK ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster (0 ms) -67: [----------] 17 tests from SelectionOptionTest (3 ms total) +67: [----------] 17 tests from SelectionOptionTest (4 ms total) 67: 67: [----------] 9 tests from SelectionFileOptionTest 67: [ RUN ] SelectionFileOptionTest.HandlesSingleSelectionOptionFromFile @@ -275699,12 +275780,12 @@ 67: [ OK ] SelectionFileOptionTest.GivesErrorWithNonExistentFile (0 ms) 67: [ RUN ] SelectionFileOptionTest.GivesErrorWithMultipleFiles 67: [ OK ] SelectionFileOptionTest.GivesErrorWithMultipleFiles (0 ms) -67: [----------] 9 tests from SelectionFileOptionTest (1 ms total) +67: [----------] 9 tests from SelectionFileOptionTest (2 ms total) 67: 67: [----------] Global test environment tear-down -67: [==========] 201 tests from 11 test suites ran. (130 ms total) +67: [==========] 201 tests from 11 test suites ran. (125 ms total) 67: [ PASSED ] 201 tests. -67/96 Test #67: SelectionUnitTests ........................... Passed 0.37 sec +67/96 Test #67: SelectionUnitTests ........................... Passed 0.33 sec test 68 Start 68: MdrunOutputTests @@ -275715,8 +275796,8 @@ 68: [----------] Global test environment set-up. 68: [----------] 1 test from MdrunTest 68: [ RUN ] MdrunTest.WritesHelp -68: [ OK ] MdrunTest.WritesHelp (20 ms) -68: [----------] 1 test from MdrunTest (20 ms total) +68: [ OK ] MdrunTest.WritesHelp (26 ms) +68: [----------] 1 test from MdrunTest (26 ms total) 68: 68: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput 68: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 @@ -275749,7 +275830,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to -1073875018 +68: Setting the LD random seed to -65130562 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -275772,9 +275853,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 1.445 0.723 200.0 +68: Time: 0.040 0.020 199.4 68: (ns/day) (hour/ns) -68: Performance: 0.239 100.349 +68: Performance: 8.619 2.784 68: Reading frame 0 time 0.000 68: # Atoms 6 68: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -275789,7 +275870,7 @@ 68: Forces 0 68: Box 2 0.001 68: Checking file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.xtc -68: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (790 ms) +68: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (26 ms) 68: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -275820,7 +275901,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to -278241954 +68: Setting the LD random seed to -1073840258 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -275843,9 +275924,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 2.047 1.023 200.0 +68: Time: 0.019 0.010 199.3 68: (ns/day) (hour/ns) -68: Performance: 0.169 142.133 +68: Performance: 17.808 1.348 68: Reading frame 0 time 0.000 68: # Atoms 6 68: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -275860,7 +275941,7 @@ 68: Forces 0 68: Box 2 0.001 68: Checking file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.xtc -68: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (1028 ms) +68: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (14 ms) 68: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -275891,7 +275972,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to -16820049 +68: Setting the LD random seed to 1600929638 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -275914,9 +275995,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 2.714 1.357 200.0 +68: Time: 0.035 0.018 199.6 68: (ns/day) (hour/ns) -68: Performance: 0.127 188.517 +68: Performance: 9.843 2.438 68: Reading frame 0 time 0.000 68: # Atoms 3 68: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -275931,8 +276012,8 @@ 68: Forces 0 68: Box 2 0.001 68: Checking file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.xtc -68: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (1362 ms) -68: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (3181 ms total) +68: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (23 ms) +68: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (64 ms total) 68: 68: [----------] 2 tests from Argon12/OutputFiles 68: [ RUN ] Argon12/OutputFiles.FilesArePresent/0 @@ -275986,10 +276067,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 2.465 1.233 200.0 +68: Time: 0.024 0.012 199.5 68: (ns/day) (hour/ns) -68: Performance: 1.191 20.143 -68: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (1275 ms) +68: Performance: 122.212 0.196 +68: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (17 ms) 68: [ RUN ] Argon12/OutputFiles.FilesArePresent/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1_input.mdp]: @@ -276041,11 +276122,11 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 1.321 0.661 200.0 +68: Time: 0.015 0.008 199.4 68: (ns/day) (hour/ns) -68: Performance: 2.224 10.793 -68: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (666 ms) -68: [----------] 2 tests from Argon12/OutputFiles (1941 ms total) +68: Performance: 190.200 0.126 +68: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (12 ms) +68: [----------] 2 tests from Argon12/OutputFiles (29 ms total) 68: 68: [----------] 3 tests from MdrunCanWrite/Trajectories 68: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 @@ -276072,7 +276153,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 6 steps, 0.0 ps. -68: Setting the LD random seed to -1117185 +68: Setting the LD random seed to 83058175 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -276095,10 +276176,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 1.244 0.622 200.0 +68: Time: 0.019 0.009 199.1 68: (ns/day) (hour/ns) -68: Performance: 0.972 24.693 -68: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (700 ms) +68: Performance: 64.112 0.374 +68: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (15 ms) 68: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 68: Number of degrees of freedom in T-Coupling group System is 12.00 68: @@ -276123,7 +276204,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 6 steps, 0.0 ps. -68: Setting the LD random seed to -86114314 +68: Setting the LD random seed to 1476390910 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -276146,10 +276227,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.121 0.061 199.8 +68: Time: 0.016 0.008 199.1 68: (ns/day) (hour/ns) -68: Performance: 9.978 2.405 -68: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (85 ms) +68: Performance: 74.487 0.322 +68: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (14 ms) 68: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 68: Number of degrees of freedom in T-Coupling group System is 12.00 68: @@ -276174,7 +276255,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 6 steps, 0.0 ps. -68: Setting the LD random seed to -83 +68: Setting the LD random seed to -100860938 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -276197,11 +276278,11 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.108 0.054 199.8 +68: Time: 0.016 0.008 199.1 68: (ns/day) (hour/ns) -68: Performance: 11.156 2.151 -68: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (72 ms) -68: [----------] 3 tests from MdrunCanWrite/Trajectories (858 ms total) +68: Performance: 75.240 0.319 +68: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (13 ms) +68: [----------] 3 tests from MdrunCanWrite/Trajectories (43 ms total) 68: 68: [----------] 3 tests from MdrunCanWrite/NptTrajectories 68: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 @@ -276228,7 +276309,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -1217006657 +68: Setting the LD random seed to 889191913 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -276251,10 +276332,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.238 0.119 199.9 +68: Time: 0.011 0.006 198.7 68: (ns/day) (hour/ns) -68: Performance: 2.181 11.006 -68: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (153 ms) +68: Performance: 45.297 0.530 +68: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (11 ms) 68: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 68: 68: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1_input.mdp]: @@ -276287,7 +276368,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -301995305 +68: Setting the LD random seed to 599641819 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -276310,10 +276391,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.101 0.051 199.7 +68: Time: 0.033 0.017 199.4 68: (ns/day) (hour/ns) -68: Performance: 5.106 4.701 -68: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (74 ms) +68: Performance: 15.535 1.545 +68: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (22 ms) 68: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 68: Number of degrees of freedom in T-Coupling group System is 12.00 68: @@ -276338,7 +276419,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to 668464766 +68: Setting the LD random seed to 1936482794 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -276361,16 +276442,16 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.055 0.028 199.3 +68: Time: 0.018 0.009 199.0 68: (ns/day) (hour/ns) -68: Performance: 9.391 2.556 -68: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (34 ms) -68: [----------] 3 tests from MdrunCanWrite/NptTrajectories (262 ms total) +68: Performance: 28.968 0.829 +68: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (15 ms) +68: [----------] 3 tests from MdrunCanWrite/NptTrajectories (49 ms total) 68: 68: [----------] Global test environment tear-down -68: [==========] 12 tests from 5 test suites ran. (6358 ms total) +68: [==========] 12 tests from 5 test suites ran. (350 ms total) 68: [ PASSED ] 12 tests. -68/96 Test #68: MdrunOutputTests ............................. Passed 6.55 sec +68/96 Test #68: MdrunOutputTests ............................. Passed 0.54 sec test 69 Start 69: MdrunModulesTests @@ -276408,14 +276489,14 @@ 69: Maximum force = 4.5099883e+03 on atom 3 69: Norm of force = 1.6816849e+03 69: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -537018390 +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -33652737 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (6 ms) +69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (7 ms) 69: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation 69: Number of degrees of freedom in T-Coupling group rest is 33.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -276444,7 +276525,7 @@ 69: Maximum force = 7.3954834e+03 on atom 2 69: Norm of force = 2.7825089e+03 69: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1155834738 +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -46206978 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: @@ -276484,14 +276565,14 @@ 69: Maximum force = 6.1322041e+03 on atom 2 69: Norm of force = 1.7702155e+03 69: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to -1074831363 +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to -152127552 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (5 ms) +69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (4 ms) 69: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff 69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (0 ms) 69: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix @@ -276522,14 +276603,14 @@ 69: Maximum force = 4.5099883e+03 on atom 3 69: Norm of force = 1.6816849e+03 69: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -279035913 +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -100961478 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (4 ms) +69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (5 ms) 69: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy 69: Number of degrees of freedom in T-Coupling group rest is 33.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -276558,14 +276639,14 @@ 69: Maximum force = 6.7827656e+03 on atom 2 69: Norm of force = 1.9608866e+03 69: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 1946058687 +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 1180491711 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (4 ms) +69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (5 ms) 69: [ RUN ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch 69: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (0 ms) 69: [ RUN ] DensityFittingTest.CheckpointWorks @@ -276595,7 +276676,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'Argon' 69: 2 steps, 0.0 ps. -69: Setting the LD random seed to -2101249 +69: Setting the LD random seed to -108977 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: @@ -276616,9 +276697,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 1.536 0.768 200.0 +69: Time: 0.014 0.007 199.1 69: (ns/day) (hour/ns) -69: Performance: 0.338 71.095 +69: Performance: 36.389 0.660 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 69: Overriding nsteps with value passed on the command line: 4 steps, 0.004 ps @@ -276638,12 +276719,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.230 0.115 199.9 +69: Time: 0.010 0.005 198.9 69: (ns/day) (hour/ns) -69: Performance: 3.751 6.398 +69: Performance: 84.706 0.283 69: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (891 ms) -69: [----------] 9 tests from DensityFittingTest (918 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (19 ms) +69: [----------] 9 tests from DensityFittingTest (48 ms total) 69: 69: [----------] 4 tests from MimicTest 69: [ RUN ] MimicTest.OneQuantumMol @@ -276684,15 +276765,15 @@ 69: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 24 % of the run time was spent in pair search, +69: NOTE: 23 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 186.6 +69: Time: 0.000 0.000 186.6 69: (ns/day) (hour/ns) -69: Performance: 252.008 0.095 +69: Performance: 372.444 0.064 69: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -4596867 +69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 536801085 69: 69: Generated 10 of the 10 non-bonded parameter combinations 69: @@ -276742,15 +276823,15 @@ 69: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 25 % of the run time was spent in pair search, +69: NOTE: 18 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 185.3 +69: Time: 0.000 0.000 186.7 69: (ns/day) (hour/ns) -69: Performance: 283.559 0.085 +69: Performance: 429.370 0.056 69: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 703871806 +69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -646064263 69: 69: Generated 10 of the 10 non-bonded parameter combinations 69: @@ -276761,7 +276842,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/4water.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MimicTest.AllQuantumMol (10 ms) +69: [ OK ] MimicTest.AllQuantumMol (5 ms) 69: [ RUN ] MimicTest.TwoQuantumMol 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: @@ -276800,15 +276881,15 @@ 69: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 23 % of the run time was spent in pair search, +69: NOTE: 17 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 186.3 +69: Time: 0.000 0.000 186.5 69: (ns/day) (hour/ns) -69: Performance: 294.864 0.081 +69: Performance: 428.861 0.056 69: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1149501443 +69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1862007227 69: 69: Generated 10 of the 10 non-bonded parameter combinations 69: @@ -276819,7 +276900,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/4water.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MimicTest.TwoQuantumMol (5 ms) +69: [ OK ] MimicTest.TwoQuantumMol (6 ms) 69: [ RUN ] MimicTest.BondCuts 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: @@ -276858,15 +276939,15 @@ 69: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 22 % of the run time was spent in pair search, +69: NOTE: 20 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 190.2 +69: Time: 0.001 0.000 191.4 69: (ns/day) (hour/ns) -69: Performance: 203.589 0.118 +69: Performance: 254.665 0.094 69: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -147888262 +69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -77598737 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -276886,7 +276967,7 @@ 69: 69: This run will generate roughly 0 Mb of data 69: [ OK ] MimicTest.BondCuts (10 ms) -69: [----------] 4 tests from MimicTest (32 ms total) +69: [----------] 4 tests from MimicTest (28 ms total) 69: 69: [----------] 2 tests from WithIntegrator/ImdTest 69: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/0 @@ -276925,11 +277006,11 @@ 69: IMD: Pulling from IMD remote is enabled (-imdpull). 69: IMD: Setting port for connection requests to 0. 69: IMD: Setting up incoming socket. -69: IMD: Listening for IMD connection on port 46665. +69: IMD: Listening for IMD connection on port 47303. 69: IMD: -imdwait not set, starting simulation. 69: starting mdrun 'Glycine' 69: 2 steps, 0.0 ps. -69: Setting the LD random seed to -134882609 +69: Setting the LD random seed to 1985740527 69: 69: Generated 20503 of the 20503 non-bonded parameter combinations 69: @@ -276952,10 +277033,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.014 0.007 198.4 +69: Time: 0.016 0.008 198.4 69: (ns/day) (hour/ns) -69: Performance: 74.153 0.324 -69: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (67 ms) +69: Performance: 65.563 0.366 +69: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (83 ms) 69: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1_input.mdp]: @@ -276989,7 +277070,7 @@ 69: IMD: Pulling from IMD remote is enabled (-imdpull). 69: IMD: Setting port for connection requests to 0. 69: IMD: Setting up incoming socket. -69: IMD: Listening for IMD connection on port 60751. +69: IMD: Listening for IMD connection on port 38273. 69: IMD: -imdwait not set, starting simulation. 69: 69: Steepest Descents: @@ -277005,7 +277086,7 @@ 69: Potential Energy = 1.1977064e+03 69: Maximum force = 1.7794877e+04 on atom 9 69: Norm of force = 7.8732901e+03 -69: Setting the LD random seed to -43877378 +69: Setting the LD random seed to -1346374415 69: 69: Generated 20503 of the 20503 non-bonded parameter combinations 69: @@ -277014,13 +277095,13 @@ 69: Excluding 3 bonded neighbours molecule type 'Glycine' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (60 ms) -69: [----------] 2 tests from WithIntegrator/ImdTest (127 ms total) +69: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (58 ms) +69: [----------] 2 tests from WithIntegrator/ImdTest (141 ms total) 69: 69: [----------] Global test environment tear-down -69: [==========] 15 tests from 3 test suites ran. (1166 ms total) +69: [==========] 15 tests from 3 test suites ran. (331 ms total) 69: [ PASSED ] 15 tests. -69/96 Test #69: MdrunModulesTests ............................ Passed 1.38 sec +69/96 Test #69: MdrunModulesTests ............................ Passed 0.52 sec test 70 Start 70: MdrunIOTests @@ -277051,7 +277132,7 @@ 70: 70: 70: There were 3 NOTEs -70: Setting the LD random seed to -54291 +70: Setting the LD random seed to 1809514367 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -277070,7 +277151,7 @@ 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] GromppTest.EmptyMdpFileWorks (4 ms) +70: [ OK ] GromppTest.EmptyMdpFileWorks (3 ms) 70: [ RUN ] GromppTest.SimulatedAnnealingWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorks_input.mdp]: @@ -277098,7 +277179,7 @@ 70: 70: 70: There were 3 NOTEs -70: Setting the LD random seed to 2118007679 +70: Setting the LD random seed to -201883945 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -277117,7 +277198,7 @@ 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] GromppTest.SimulatedAnnealingWorks (3 ms) +70: [ OK ] GromppTest.SimulatedAnnealingWorks (2 ms) 70: [ RUN ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorksWithMultipleGroups_input.mdp]: @@ -277151,7 +277232,7 @@ 70: 70: 70: There were 3 NOTEs -70: Setting the LD random seed to -271319105 +70: Setting the LD random seed to 2070871679 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -277196,7 +277277,7 @@ 70: There were 2 NOTEs 70: 70: There was 1 WARNING -70: Setting the LD random seed to 1742139390 +70: Setting the LD random seed to 2147466653 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -277217,7 +277298,7 @@ 70: This run will generate roughly 0 Mb of data 70: [ OK ] GromppTest.HandlesMaxwarn (3 ms) 70: [ RUN ] GromppTest.MaxwarnShouldBePositive -70: [ OK ] GromppTest.MaxwarnShouldBePositive (2 ms) +70: [ OK ] GromppTest.MaxwarnShouldBePositive (0 ms) 70: [ RUN ] GromppTest.ValidTransformationCoord 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/GromppTest_ValidTransformationCoord_input.mdp]: @@ -277246,7 +277327,7 @@ 70: 2 3 2 0.613 nm 0.000 nm 70: 70: There were 3 NOTEs -70: Setting the LD random seed to -50550785 +70: Setting the LD random seed to -34734621 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -277291,7 +277372,7 @@ 70: 1 3 5 70: 2 3 2 0.613 nm 0.000 nm 70: 1 3 5 -70: 2 3 2 Setting the LD random seed to -1074578434 +70: 2 3 2 Setting the LD random seed to -85201077 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -277308,10 +277389,10 @@ 70: Set rlist, assuming 4x4 atom pair-list, to 1.072 nm, buffer size 0.072 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup -70: [ OK ] GromppTest.InvalidTransformationCoord (3 ms) +70: [ OK ] GromppTest.InvalidTransformationCoord (2 ms) 70: [ RUN ] GromppTest.RejectCRescaleAndAnisotropic 70: [ OK ] GromppTest.RejectCRescaleAndAnisotropic (0 ms) -70: [----------] 9 tests from GromppTest (24 ms total) +70: [----------] 9 tests from GromppTest (20 ms total) 70: 70: [----------] 6 tests from MdrunTerminationTest 70: [ RUN ] MdrunTerminationTest.CheckpointRestartAppendsByDefault @@ -277339,7 +277420,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 2 steps, 0.0 ps. -70: Setting the LD random seed to -25428225 +70: Setting the LD random seed to -37821827 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -277362,9 +277443,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.036 0.018 199.5 +70: Time: 0.018 0.009 198.7 70: (ns/day) (hour/ns) -70: Performance: 14.300 1.678 +70: Performance: 28.038 0.856 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Setting nsteps to 4 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -277402,10 +277483,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.007 0.003 197.7 +70: Time: 0.009 0.005 197.8 70: (ns/day) (hour/ns) -70: Performance: 77.566 0.309 -70: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (30 ms) +70: Performance: 56.727 0.423 +70: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (24 ms) 70: [ RUN ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -277433,7 +277514,7 @@ 70: 100 steps, 0.1 ps. 70: 70: Step 6: Run time exceeded 0.000 hours, will terminate the run within 200 steps -70: Setting the LD random seed to -1149854225 +70: Setting the LD random seed to -950912047 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -277455,13 +277536,13 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 15 % of the run time was spent in pair search, +70: NOTE: 12 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.017 0.008 198.8 +70: Time: 0.020 0.010 198.7 70: (ns/day) (hour/ns) -70: Performance: 1033.961 0.023 +70: Performance: 848.428 0.028 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Setting nsteps to 102 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -277499,10 +277580,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.006 0.003 197.1 +70: Time: 0.019 0.010 198.6 70: (ns/day) (hour/ns) -70: Performance: 80.245 0.299 -70: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (20 ms) +70: Performance: 26.667 0.900 +70: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (36 ms) 70: [ RUN ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -277528,7 +277609,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 2 steps, 0.0 ps. -70: Setting the LD random seed to -537023233 +70: Setting the LD random seed to -7872524 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -277551,9 +277632,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.024 0.012 198.9 +70: Time: 0.014 0.007 198.1 70: (ns/day) (hour/ns) -70: Performance: 21.445 1.119 +70: Performance: 36.030 0.666 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Setting nsteps to 4 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -277591,9 +277672,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.032 0.016 199.8 +70: Time: 0.011 0.006 198.4 70: (ns/day) (hour/ns) -70: Performance: 16.417 1.462 +70: Performance: 45.208 0.531 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Setting nsteps to 6 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -277631,9 +277712,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.034 0.017 199.8 +70: Time: 0.015 0.007 198.7 70: (ns/day) (hour/ns) -70: Performance: 15.373 1.561 +70: Performance: 35.317 0.680 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Setting nsteps to 8 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -277671,9 +277752,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.021 0.010 199.3 +70: Time: 0.014 0.007 198.6 70: (ns/day) (hour/ns) -70: Performance: 24.957 0.962 +70: Performance: 36.217 0.663 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 @@ -277689,14 +277770,14 @@ 70: starting mdrun 'spc2' 70: 8 steps, 0.0 ps (continuing from step 8, 0.0 ps). 70: -70: NOTE: 23 % of the run time was spent in pair search, +70: NOTE: 29 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.000 0.000 177.1 +70: Time: 0.000 0.000 174.8 70: (ns/day) (hour/ns) -70: Performance: 505.422 0.047 -70: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (73 ms) +70: Performance: 394.328 0.061 +70: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (51 ms) 70: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -277722,7 +277803,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 2 steps, 0.0 ps. -70: Setting the LD random seed to -41099585 +70: Setting the LD random seed to -1645099521 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -277745,9 +277826,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.035 0.018 199.2 +70: Time: 0.034 0.017 199.1 70: (ns/day) (hour/ns) -70: Performance: 14.783 1.623 +70: Performance: 15.383 1.560 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Setting nsteps to 4 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -277785,10 +277866,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.058 0.029 199.7 +70: Time: 0.013 0.007 197.2 70: (ns/day) (hour/ns) -70: Performance: 14.865 1.615 -70: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (62 ms) +70: Performance: 66.192 0.363 +70: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (35 ms) 70: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -277814,7 +277895,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 2 steps, 0.0 ps. -70: Setting the LD random seed to -10727485 +70: Setting the LD random seed to -131073 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -277837,9 +277918,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.016 0.008 198.8 +70: Time: 0.017 0.009 198.2 70: (ns/day) (hour/ns) -70: Performance: 32.431 0.740 +70: Performance: 29.379 0.817 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Setting nsteps to 4 70: Input file: @@ -277859,7 +277940,7 @@ 70: Run end step 4 70: Run end time 0.004 ps 70: -70: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (15 ms) +70: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (17 ms) 70: [ RUN ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -277885,7 +277966,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 2 steps, 0.0 ps. -70: Setting the LD random seed to -1073762565 +70: Setting the LD random seed to -708989961 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -277908,9 +277989,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.012 0.006 198.4 +70: Time: 0.015 0.007 198.1 70: (ns/day) (hour/ns) -70: Performance: 44.525 0.539 +70: Performance: 34.919 0.687 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Setting nsteps to 4 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -277948,11 +278029,11 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.023 0.012 199.5 +70: Time: 0.018 0.009 198.5 70: (ns/day) (hour/ns) -70: Performance: 22.054 1.088 -70: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (126 ms) -70: [----------] 6 tests from MdrunTerminationTest (328 ms total) +70: Performance: 29.241 0.821 +70: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (29 ms) +70: [----------] 6 tests from MdrunTerminationTest (194 ms total) 70: 70: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks 70: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 @@ -278016,13 +278097,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.459 0.229 200.0 +70: Time: 0.026 0.013 198.9 70: (ns/day) (hour/ns) -70: Performance: 6.405 3.747 +70: Performance: 110.265 0.218 70: trr version: GMX_trn_file (single precision) 70: 70: -70: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (234 ms) +70: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (21 ms) 70: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1_input.mdp]: @@ -278084,13 +278165,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.013 0.006 199.1 +70: Time: 0.024 0.012 199.1 70: (ns/day) (hour/ns) -70: Performance: 231.019 0.104 +70: Performance: 120.172 0.200 70: 70: -70: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (12 ms) -70: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (247 ms total) +70: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (21 ms) +70: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (42 ms total) 70: 70: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -278177,9 +278258,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.046 0.023 199.6 +70: Time: 0.042 0.021 199.3 70: (ns/day) (hour/ns) -70: Performance: 63.457 0.378 +70: Performance: 69.591 0.345 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -278197,9 +278278,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.013 0.007 199.0 +70: Time: 0.032 0.016 199.1 70: (ns/day) (hour/ns) -70: Performance: 115.607 0.208 +70: Performance: 47.977 0.500 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -278217,13 +278298,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.010 0.005 198.6 +70: Time: 0.029 0.015 198.9 70: (ns/day) (hour/ns) -70: Performance: 147.820 0.162 +70: Performance: 52.969 0.453 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (52 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (74 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -278308,9 +278389,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.024 0.012 199.4 +70: Time: 0.031 0.015 199.3 70: (ns/day) (hour/ns) -70: Performance: 121.833 0.197 +70: Performance: 95.727 0.251 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -278328,9 +278409,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.274 0.137 199.9 +70: Time: 0.026 0.013 198.8 70: (ns/day) (hour/ns) -70: Performance: 5.667 4.235 +70: Performance: 58.405 0.411 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -278348,13 +278429,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.047 0.023 199.6 +70: Time: 0.029 0.015 199.2 70: (ns/day) (hour/ns) -70: Performance: 33.139 0.724 +70: Performance: 53.362 0.450 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (188 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (64 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -278439,9 +278520,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.096 0.048 199.8 +70: Time: 0.030 0.015 199.3 70: (ns/day) (hour/ns) -70: Performance: 30.730 0.781 +70: Performance: 97.880 0.245 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -278459,9 +278540,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 1.155 0.578 200.0 +70: Time: 0.041 0.021 199.5 70: (ns/day) (hour/ns) -70: Performance: 1.346 17.828 +70: Performance: 37.482 0.640 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -278479,13 +278560,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 2.792 1.396 200.0 +70: Time: 0.024 0.012 198.4 70: (ns/day) (hour/ns) -70: Performance: 0.557 43.088 +70: Performance: 63.772 0.376 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (2376 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (70 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -278570,9 +278651,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 2.210 1.105 200.0 +70: Time: 0.025 0.013 199.2 70: (ns/day) (hour/ns) -70: Performance: 1.329 18.059 +70: Performance: 115.233 0.208 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -278590,9 +278671,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 2.136 1.068 200.0 +70: Time: 0.028 0.014 199.4 70: (ns/day) (hour/ns) -70: Performance: 0.728 32.964 +70: Performance: 56.215 0.427 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -278610,13 +278691,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 1.885 0.943 200.0 +70: Time: 0.029 0.014 199.1 70: (ns/day) (hour/ns) -70: Performance: 0.825 29.095 +70: Performance: 53.835 0.446 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (3487 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (60 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -278686,9 +278767,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 2.226 1.113 200.0 +70: Time: 0.028 0.014 199.3 70: (ns/day) (hour/ns) -70: Performance: 1.320 18.183 +70: Performance: 103.623 0.232 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process @@ -278705,9 +278786,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.825 0.413 200.0 +70: Time: 0.028 0.014 199.3 70: (ns/day) (hour/ns) -70: Performance: 1.884 12.738 +70: Performance: 56.160 0.427 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process @@ -278724,13 +278805,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 2.563 1.282 200.0 +70: Time: 0.028 0.014 199.0 70: (ns/day) (hour/ns) -70: Performance: 0.607 39.561 +70: Performance: 55.859 0.430 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (3002 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (61 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -278802,9 +278883,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.028 0.014 199.5 +70: Time: 0.076 0.038 199.6 70: (ns/day) (hour/ns) -70: Performance: 105.981 0.226 +70: Performance: 38.588 0.622 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733 @@ -278823,9 +278904,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.071 0.035 199.7 +70: Time: 0.027 0.014 199.2 70: (ns/day) (hour/ns) -70: Performance: 21.977 1.092 +70: Performance: 56.479 0.425 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733 @@ -278844,13 +278925,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.384 0.192 199.9 +70: Time: 0.071 0.035 199.7 70: (ns/day) (hour/ns) -70: Performance: 4.044 5.935 +70: Performance: 22.017 1.090 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (270 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (105 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -278924,9 +279005,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.034 0.017 199.6 +70: Time: 0.024 0.012 199.1 70: (ns/day) (hour/ns) -70: Performance: 85.849 0.280 +70: Performance: 123.868 0.194 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process @@ -278943,9 +279024,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.247 0.123 199.9 +70: Time: 0.093 0.046 199.8 70: (ns/day) (hour/ns) -70: Performance: 6.306 3.806 +70: Performance: 16.791 1.429 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process @@ -278962,13 +279043,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.026 0.013 199.4 +70: Time: 0.070 0.035 199.7 70: (ns/day) (hour/ns) -70: Performance: 59.483 0.403 +70: Performance: 22.163 1.083 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (169 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (111 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -279044,9 +279125,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.019 0.010 199.4 +70: Time: 0.067 0.034 199.6 70: (ns/day) (hour/ns) -70: Performance: 152.328 0.158 +70: Performance: 43.843 0.547 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -279065,9 +279146,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.021 0.011 198.5 +70: Time: 0.042 0.021 199.5 70: (ns/day) (hour/ns) -70: Performance: 73.828 0.325 +70: Performance: 36.634 0.655 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -279086,13 +279167,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.017 0.009 199.4 +70: Time: 0.081 0.040 199.8 70: (ns/day) (hour/ns) -70: Performance: 90.401 0.265 +70: Performance: 19.292 1.244 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (43 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (109 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: @@ -279197,9 +279278,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.039 0.019 199.5 +70: Time: 0.059 0.029 199.6 70: (ns/day) (hour/ns) -70: Performance: 75.385 0.318 +70: Performance: 49.806 0.482 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -279217,9 +279298,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.032 0.016 199.3 +70: Time: 0.057 0.029 199.4 70: (ns/day) (hour/ns) -70: Performance: 47.760 0.503 +70: Performance: 27.091 0.886 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -279237,13 +279318,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.073 0.037 199.8 +70: Time: 0.073 0.036 199.7 70: (ns/day) (hour/ns) -70: Performance: 21.273 1.128 +70: Performance: 21.369 1.123 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (101 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (116 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: @@ -279348,9 +279429,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.048 0.024 199.7 +70: Time: 0.081 0.041 199.7 70: (ns/day) (hour/ns) -70: Performance: 60.595 0.396 +70: Performance: 36.175 0.663 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -279368,9 +279449,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.018 0.009 199.3 +70: Time: 0.035 0.017 199.2 70: (ns/day) (hour/ns) -70: Performance: 85.747 0.280 +70: Performance: 44.464 0.540 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -279388,13 +279469,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.015 0.008 199.1 +70: Time: 0.042 0.021 199.4 70: (ns/day) (hour/ns) -70: Performance: 103.075 0.233 +70: Performance: 37.310 0.643 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (57 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (97 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: @@ -279499,9 +279580,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.044 0.022 199.8 +70: Time: 0.706 0.353 200.0 70: (ns/day) (hour/ns) -70: Performance: 67.363 0.356 +70: Performance: 4.162 5.766 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -279519,9 +279600,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.050 0.025 199.8 +70: Time: 0.016 0.008 198.6 70: (ns/day) (hour/ns) -70: Performance: 30.979 0.775 +70: Performance: 96.884 0.248 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -279539,13 +279620,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.019 0.010 199.2 +70: Time: 0.033 0.016 199.3 70: (ns/day) (hour/ns) -70: Performance: 80.938 0.297 +70: Performance: 47.568 0.505 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (68 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (395 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: @@ -279650,9 +279731,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.207 0.104 199.9 +70: Time: 0.024 0.012 199.3 70: (ns/day) (hour/ns) -70: Performance: 14.185 1.692 +70: Performance: 123.414 0.194 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -279670,9 +279751,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.175 0.087 199.9 +70: Time: 0.033 0.016 199.5 70: (ns/day) (hour/ns) -70: Performance: 8.906 2.695 +70: Performance: 47.545 0.505 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -279690,13 +279771,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.029 0.015 199.5 +70: Time: 0.025 0.013 199.1 70: (ns/day) (hour/ns) -70: Performance: 52.783 0.455 +70: Performance: 61.208 0.392 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (219 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (55 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_input.mdp]: @@ -279784,9 +279865,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.080 0.040 199.8 +70: Time: 0.020 0.010 199.0 70: (ns/day) (hour/ns) -70: Performance: 36.802 0.652 +70: Performance: 146.096 0.164 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process @@ -279803,9 +279884,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.037 0.019 199.6 +70: Time: 0.021 0.011 199.0 70: (ns/day) (hour/ns) -70: Performance: 41.597 0.577 +70: Performance: 73.034 0.329 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process @@ -279822,13 +279903,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.030 0.015 199.5 +70: Time: 0.019 0.010 198.9 70: (ns/day) (hour/ns) -70: Performance: 52.083 0.461 +70: Performance: 79.599 0.302 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (112 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (49 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_input.mdp]: @@ -279918,9 +279999,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.032 0.016 199.6 +70: Time: 0.027 0.013 199.2 70: (ns/day) (hour/ns) -70: Performance: 92.924 0.258 +70: Performance: 109.934 0.218 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811 @@ -279939,9 +280020,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.125 0.062 199.9 +70: Time: 0.019 0.010 198.9 70: (ns/day) (hour/ns) -70: Performance: 12.445 1.928 +70: Performance: 81.281 0.295 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811 @@ -279960,13 +280041,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.042 0.021 199.7 +70: Time: 0.024 0.012 199.0 70: (ns/day) (hour/ns) -70: Performance: 37.323 0.643 +70: Performance: 65.492 0.366 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (115 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (52 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_input.mdp]: @@ -280058,9 +280139,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.049 0.024 199.7 +70: Time: 0.030 0.015 199.3 70: (ns/day) (hour/ns) -70: Performance: 59.969 0.400 +70: Performance: 98.279 0.244 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process @@ -280077,9 +280158,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.024 0.012 199.6 +70: Time: 0.032 0.016 199.4 70: (ns/day) (hour/ns) -70: Performance: 64.541 0.372 +70: Performance: 47.865 0.501 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process @@ -280096,13 +280177,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.030 0.015 199.3 +70: Time: 0.055 0.028 199.6 70: (ns/day) (hour/ns) -70: Performance: 52.534 0.457 +70: Performance: 28.249 0.850 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (69 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (80 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_input.mdp]: @@ -280196,9 +280277,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.082 0.041 199.8 +70: Time: 0.030 0.015 199.3 70: (ns/day) (hour/ns) -70: Performance: 35.824 0.670 +70: Performance: 96.225 0.249 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89 @@ -280217,9 +280298,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.112 0.056 199.8 +70: Time: 0.022 0.011 199.1 70: (ns/day) (hour/ns) -70: Performance: 13.886 1.728 +70: Performance: 71.002 0.338 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89 @@ -280238,13 +280319,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.144 0.072 199.9 +70: Time: 0.024 0.012 199.1 70: (ns/day) (hour/ns) -70: Performance: 10.810 2.220 +70: Performance: 65.523 0.366 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (196 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (55 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]: @@ -280395,9 +280476,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.041 0.021 199.5 +70: Time: 0.021 0.010 198.7 70: (ns/day) (hour/ns) -70: Performance: 71.647 0.335 +70: Performance: 140.230 0.171 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -280417,9 +280498,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.019 0.010 199.0 +70: Time: 0.031 0.015 199.1 70: (ns/day) (hour/ns) -70: Performance: 80.098 0.300 +70: Performance: 50.260 0.478 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -280439,13 +280520,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.051 0.026 199.6 +70: Time: 0.021 0.010 198.7 70: (ns/day) (hour/ns) -70: Performance: 30.205 0.795 +70: Performance: 74.956 0.320 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (109 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (68 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: @@ -280596,9 +280677,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.034 0.017 199.4 +70: Time: 0.019 0.010 198.6 70: (ns/day) (hour/ns) -70: Performance: 87.071 0.276 +70: Performance: 151.754 0.158 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -280618,9 +280699,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.032 0.016 199.4 +70: Time: 0.015 0.008 198.2 70: (ns/day) (hour/ns) -70: Performance: 48.843 0.491 +70: Performance: 102.447 0.234 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -280640,13 +280721,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.028 0.014 199.0 +70: Time: 0.015 0.007 197.8 70: (ns/day) (hour/ns) -70: Performance: 54.564 0.440 +70: Performance: 103.922 0.231 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (72 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (51 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]: @@ -280797,9 +280878,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.051 0.025 199.5 +70: Time: 0.022 0.011 198.8 70: (ns/day) (hour/ns) -70: Performance: 57.741 0.416 +70: Performance: 132.117 0.182 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -280819,9 +280900,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.121 0.061 199.8 +70: Time: 0.014 0.007 198.2 70: (ns/day) (hour/ns) -70: Performance: 12.831 1.870 +70: Performance: 107.750 0.223 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -280841,13 +280922,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.050 0.025 199.6 +70: Time: 0.016 0.008 197.7 70: (ns/day) (hour/ns) -70: Performance: 31.158 0.770 +70: Performance: 95.365 0.252 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (140 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (52 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]: @@ -280998,9 +281079,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.062 0.031 199.6 +70: Time: 0.019 0.010 198.6 70: (ns/day) (hour/ns) -70: Performance: 47.510 0.505 +70: Performance: 151.199 0.159 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -281020,9 +281101,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.078 0.039 199.7 +70: Time: 0.015 0.008 198.3 70: (ns/day) (hour/ns) -70: Performance: 20.027 1.198 +70: Performance: 100.900 0.238 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -281042,13 +281123,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.067 0.034 199.7 +70: Time: 0.016 0.008 198.0 70: (ns/day) (hour/ns) -70: Performance: 23.137 1.037 +70: Performance: 94.405 0.254 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (141 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (52 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]: @@ -281182,9 +281263,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.070 0.035 199.6 +70: Time: 0.020 0.010 198.7 70: (ns/day) (hour/ns) -70: Performance: 41.827 0.574 +70: Performance: 147.810 0.162 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Update groups can not be used for this system because an incompatible virtual site type is used @@ -281203,9 +281284,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.059 0.029 199.7 +70: Time: 0.016 0.008 198.4 70: (ns/day) (hour/ns) -70: Performance: 26.497 0.906 +70: Performance: 97.268 0.247 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Update groups can not be used for this system because an incompatible virtual site type is used @@ -281224,13 +281305,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.081 0.041 199.7 +70: Time: 0.016 0.008 198.5 70: (ns/day) (hour/ns) -70: Performance: 19.059 1.259 +70: Performance: 96.175 0.250 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (162 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (73 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]: @@ -281366,9 +281447,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.040 0.020 199.3 +70: Time: 0.019 0.010 198.7 70: (ns/day) (hour/ns) -70: Performance: 73.113 0.328 +70: Performance: 152.830 0.157 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841 @@ -281389,9 +281470,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.254 0.127 199.9 +70: Time: 0.016 0.008 198.5 70: (ns/day) (hour/ns) -70: Performance: 6.115 3.925 +70: Performance: 99.236 0.242 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841 @@ -281412,13 +281493,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.068 0.034 199.6 +70: Time: 0.015 0.008 198.0 70: (ns/day) (hour/ns) -70: Performance: 22.770 1.054 +70: Performance: 100.794 0.238 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (294 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (136 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_input.mdp]: @@ -281556,9 +281637,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.095 0.048 199.6 +70: Time: 0.023 0.011 198.4 70: (ns/day) (hour/ns) -70: Performance: 30.868 0.778 +70: Performance: 127.813 0.188 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Update groups can not be used for this system because an incompatible virtual site type is used @@ -281577,9 +281658,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.047 0.023 199.5 +70: Time: 0.025 0.013 198.7 70: (ns/day) (hour/ns) -70: Performance: 33.092 0.725 +70: Performance: 60.599 0.396 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Update groups can not be used for this system because an incompatible virtual site type is used @@ -281598,13 +281679,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.071 0.036 199.7 +70: Time: 0.019 0.010 198.7 70: (ns/day) (hour/ns) -70: Performance: 21.876 1.097 +70: Performance: 80.928 0.297 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (153 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (80 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]: @@ -281744,9 +281825,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.080 0.040 199.6 +70: Time: 0.019 0.010 198.7 70: (ns/day) (hour/ns) -70: Performance: 36.801 0.652 +70: Performance: 154.409 0.155 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793 @@ -281767,9 +281848,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.395 0.197 199.9 +70: Time: 0.017 0.009 198.5 70: (ns/day) (hour/ns) -70: Performance: 3.939 6.093 +70: Performance: 90.169 0.266 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793 @@ -281790,14 +281871,14 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.108 0.054 199.8 +70: Time: 0.020 0.010 198.7 70: (ns/day) (hour/ns) -70: Performance: 14.364 1.671 +70: Performance: 78.411 0.306 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (354 ms) -70: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (11962 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (90 ms) +70: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (2167 ms total) 70: 70: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -281916,9 +281997,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.047 0.023 199.4 +70: Time: 0.033 0.017 198.8 70: (ns/day) (hour/ns) -70: Performance: 62.658 0.383 +70: Performance: 88.297 0.272 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -281936,9 +282017,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.057 0.029 196.2 +70: Time: 0.065 0.033 199.2 70: (ns/day) (hour/ns) -70: Performance: 26.778 0.896 +70: Performance: 23.919 1.003 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -281956,13 +282037,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.119 0.060 199.8 +70: Time: 0.049 0.025 199.0 70: (ns/day) (hour/ns) -70: Performance: 13.011 1.845 +70: Performance: 31.709 0.757 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (205 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (112 ms) 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -282079,9 +282160,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 2.117 1.059 200.0 +70: Time: 0.023 0.012 198.6 70: (ns/day) (hour/ns) -70: Performance: 1.388 17.296 +70: Performance: 125.119 0.192 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -282099,9 +282180,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.086 0.043 199.5 +70: Time: 0.024 0.012 198.1 70: (ns/day) (hour/ns) -70: Performance: 18.024 1.332 +70: Performance: 63.482 0.378 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -282119,13 +282200,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.027 0.014 198.6 +70: Time: 0.020 0.010 198.4 70: (ns/day) (hour/ns) -70: Performance: 56.311 0.426 +70: Performance: 77.523 0.310 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (1147 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (61 ms) 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -282242,9 +282323,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.069 0.035 199.7 +70: Time: 0.026 0.013 199.3 70: (ns/day) (hour/ns) -70: Performance: 42.561 0.564 +70: Performance: 112.693 0.213 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -282262,9 +282343,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.045 0.022 199.6 +70: Time: 0.047 0.023 199.4 70: (ns/day) (hour/ns) -70: Performance: 34.817 0.689 +70: Performance: 33.311 0.720 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -282282,13 +282363,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.282 0.141 199.8 +70: Time: 0.028 0.014 198.5 70: (ns/day) (hour/ns) -70: Performance: 5.510 4.355 +70: Performance: 55.934 0.429 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (289 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (79 ms) 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -282405,9 +282486,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.081 0.040 199.8 +70: Time: 0.028 0.014 199.3 70: (ns/day) (hour/ns) -70: Performance: 36.341 0.660 +70: Performance: 103.276 0.232 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -282425,9 +282506,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.200 0.100 199.9 +70: Time: 0.046 0.023 199.6 70: (ns/day) (hour/ns) -70: Performance: 7.758 3.094 +70: Performance: 33.607 0.714 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -282445,13 +282526,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.088 0.044 199.5 +70: Time: 0.027 0.013 198.5 70: (ns/day) (hour/ns) -70: Performance: 17.643 1.360 +70: Performance: 57.739 0.416 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (215 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (78 ms) 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -282551,9 +282632,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.036 0.018 199.4 +70: Time: 0.023 0.011 198.7 70: (ns/day) (hour/ns) -70: Performance: 82.118 0.292 +70: Performance: 128.111 0.187 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process @@ -282570,9 +282651,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.039 0.019 199.2 +70: Time: 0.025 0.013 195.1 70: (ns/day) (hour/ns) -70: Performance: 39.968 0.600 +70: Performance: 60.233 0.398 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process @@ -282589,13 +282670,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.037 0.019 199.3 +70: Time: 0.041 0.021 199.2 70: (ns/day) (hour/ns) -70: Performance: 41.383 0.580 +70: Performance: 37.796 0.635 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (103 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (91 ms) 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -282697,9 +282778,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.294 0.147 199.9 +70: Time: 0.028 0.014 198.9 70: (ns/day) (hour/ns) -70: Performance: 10.001 2.400 +70: Performance: 104.383 0.230 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806 @@ -282718,9 +282799,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.044 0.022 199.0 +70: Time: 0.021 0.011 197.6 70: (ns/day) (hour/ns) -70: Performance: 35.166 0.682 +70: Performance: 72.587 0.331 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806 @@ -282739,13 +282820,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.956 0.478 200.0 +70: Time: 0.022 0.011 196.5 70: (ns/day) (hour/ns) -70: Performance: 1.626 14.758 +70: Performance: 68.644 0.350 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (895 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (181 ms) 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -282849,9 +282930,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.094 0.047 199.7 +70: Time: 0.027 0.014 198.5 70: (ns/day) (hour/ns) -70: Performance: 31.043 0.773 +70: Performance: 107.520 0.223 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process @@ -282868,9 +282949,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.120 0.060 199.6 +70: Time: 0.033 0.017 197.9 70: (ns/day) (hour/ns) -70: Performance: 12.980 1.849 +70: Performance: 46.577 0.515 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process @@ -282887,13 +282968,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.144 0.072 199.8 +70: Time: 0.024 0.012 198.2 70: (ns/day) (hour/ns) -70: Performance: 10.774 2.228 +70: Performance: 65.153 0.368 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (224 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (84 ms) 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -282999,9 +283080,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.121 0.061 199.8 +70: Time: 0.025 0.013 198.3 70: (ns/day) (hour/ns) -70: Performance: 24.258 0.989 +70: Performance: 115.523 0.208 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Changing nstlist from 8 to 20, rlist from 0.749 to 0.842 @@ -283020,9 +283101,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.083 0.041 199.6 +70: Time: 0.024 0.012 197.5 70: (ns/day) (hour/ns) -70: Performance: 18.798 1.277 +70: Performance: 62.711 0.383 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Changing nstlist from 8 to 20, rlist from 0.749 to 0.843 @@ -283041,14 +283122,14 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.025 0.013 199.1 +70: Time: 0.029 0.015 198.5 70: (ns/day) (hour/ns) -70: Performance: 61.461 0.390 +70: Performance: 53.091 0.452 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (163 ms) -70: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (3246 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (105 ms) +70: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (795 ms total) 70: 70: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact 70: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -283124,9 +283205,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.031 0.015 199.6 +70: Time: 0.026 0.013 198.7 70: (ns/day) (hour/ns) -70: Performance: 95.131 0.252 +70: Performance: 112.840 0.213 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process @@ -283143,9 +283224,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.025 0.012 199.5 +70: Time: 0.016 0.008 198.4 70: (ns/day) (hour/ns) -70: Performance: 63.098 0.380 +70: Performance: 97.614 0.246 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process @@ -283162,13 +283243,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.019 0.009 199.2 +70: Time: 0.018 0.009 198.6 70: (ns/day) (hour/ns) -70: Performance: 82.771 0.290 +70: Performance: 86.546 0.277 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (48 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (51 ms) 70: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -283244,9 +283325,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.040 0.020 199.7 +70: Time: 0.016 0.008 198.0 70: (ns/day) (hour/ns) -70: Performance: 72.532 0.331 +70: Performance: 178.454 0.134 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -283265,9 +283346,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.024 0.012 199.5 +70: Time: 0.016 0.008 197.5 70: (ns/day) (hour/ns) -70: Performance: 65.950 0.364 +70: Performance: 98.743 0.243 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -283286,13 +283367,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.030 0.015 199.6 +70: Time: 0.016 0.008 198.4 70: (ns/day) (hour/ns) -70: Performance: 51.854 0.463 +70: Performance: 93.929 0.256 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (67 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (42 ms) 70: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -283376,9 +283457,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.022 0.011 199.4 +70: Time: 0.017 0.009 198.5 70: (ns/day) (hour/ns) -70: Performance: 132.432 0.181 +70: Performance: 168.410 0.143 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process @@ -283395,9 +283476,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.041 0.021 199.7 +70: Time: 0.017 0.009 198.6 70: (ns/day) (hour/ns) -70: Performance: 37.738 0.636 +70: Performance: 90.872 0.264 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process @@ -283414,13 +283495,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.058 0.029 199.7 +70: Time: 0.017 0.008 198.0 70: (ns/day) (hour/ns) -70: Performance: 26.560 0.904 +70: Performance: 91.746 0.262 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (80 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (41 ms) 70: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -283506,9 +283587,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.056 0.028 199.7 +70: Time: 0.020 0.010 198.4 70: (ns/day) (hour/ns) -70: Performance: 52.664 0.456 +70: Performance: 144.371 0.166 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -283527,9 +283608,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.050 0.025 199.7 +70: Time: 0.017 0.009 198.2 70: (ns/day) (hour/ns) -70: Performance: 31.363 0.765 +70: Performance: 90.399 0.265 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -283548,13 +283629,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.035 0.017 199.6 +70: Time: 0.019 0.010 198.5 70: (ns/day) (hour/ns) -70: Performance: 44.690 0.537 +70: Performance: 79.628 0.301 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (93 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (45 ms) 70: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -283628,9 +283709,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.052 0.026 199.8 +70: Time: 0.023 0.012 198.7 70: (ns/day) (hour/ns) -70: Performance: 56.148 0.427 +70: Performance: 124.951 0.192 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process @@ -283647,9 +283728,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.075 0.038 199.9 +70: Time: 0.022 0.011 198.9 70: (ns/day) (hour/ns) -70: Performance: 20.727 1.158 +70: Performance: 69.862 0.344 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process @@ -283666,13 +283747,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.056 0.028 199.3 +70: Time: 0.021 0.011 198.0 70: (ns/day) (hour/ns) -70: Performance: 27.820 0.863 +70: Performance: 73.092 0.328 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (109 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (53 ms) 70: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -283748,9 +283829,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.028 0.014 199.6 +70: Time: 0.026 0.013 198.9 70: (ns/day) (hour/ns) -70: Performance: 104.599 0.229 +70: Performance: 112.555 0.213 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -283769,9 +283850,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.030 0.015 199.4 +70: Time: 0.023 0.012 198.9 70: (ns/day) (hour/ns) -70: Performance: 51.491 0.466 +70: Performance: 66.034 0.363 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -283790,13 +283871,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.069 0.035 199.6 +70: Time: 0.022 0.011 197.9 70: (ns/day) (hour/ns) -70: Performance: 22.473 1.068 +70: Performance: 68.824 0.349 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (78 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (55 ms) 70: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -283870,9 +283951,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.082 0.041 199.8 +70: Time: 0.031 0.016 199.2 70: (ns/day) (hour/ns) -70: Performance: 35.706 0.672 +70: Performance: 94.144 0.255 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process @@ -283889,9 +283970,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.070 0.035 199.8 +70: Time: 0.022 0.011 198.8 70: (ns/day) (hour/ns) -70: Performance: 22.145 1.084 +70: Performance: 68.833 0.349 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process @@ -283908,13 +283989,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.277 0.139 199.9 +70: Time: 0.026 0.013 198.3 70: (ns/day) (hour/ns) -70: Performance: 5.601 4.285 +70: Performance: 59.032 0.407 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (234 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (62 ms) 70: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -283990,9 +284071,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.108 0.054 199.7 +70: Time: 0.028 0.014 199.0 70: (ns/day) (hour/ns) -70: Performance: 27.221 0.882 +70: Performance: 105.680 0.227 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -284011,9 +284092,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.026 0.013 199.2 +70: Time: 0.020 0.010 198.6 70: (ns/day) (hour/ns) -70: Performance: 60.286 0.398 +70: Performance: 76.947 0.312 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -284032,14 +284113,14 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.251 0.126 199.8 +70: Time: 0.022 0.011 197.8 70: (ns/day) (hour/ns) -70: Performance: 6.181 3.883 +70: Performance: 70.776 0.339 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (214 ms) -70: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (926 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (55 ms) +70: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (407 ms total) 70: 70: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact 70: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -284126,9 +284207,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.018 0.009 198.7 +70: Time: 0.019 0.010 197.7 70: (ns/day) (hour/ns) -70: Performance: 166.642 0.144 +70: Performance: 152.656 0.157 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -284146,9 +284227,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.032 0.016 199.1 +70: Time: 0.034 0.017 199.2 70: (ns/day) (hour/ns) -70: Performance: 47.879 0.501 +70: Performance: 45.951 0.522 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -284166,13 +284247,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.068 0.034 199.5 +70: Time: 0.019 0.010 198.6 70: (ns/day) (hour/ns) -70: Performance: 22.956 1.045 +70: Performance: 80.944 0.296 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (83 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (52 ms) 70: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -284257,9 +284338,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.052 0.026 199.7 +70: Time: 0.058 0.029 199.6 70: (ns/day) (hour/ns) -70: Performance: 56.094 0.428 +70: Performance: 50.812 0.472 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -284277,9 +284358,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.092 0.046 199.8 +70: Time: 0.052 0.026 199.6 70: (ns/day) (hour/ns) -70: Performance: 16.841 1.425 +70: Performance: 30.017 0.800 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -284297,14 +284378,14 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.065 0.032 199.5 +70: Time: 0.020 0.010 198.0 70: (ns/day) (hour/ns) -70: Performance: 23.932 1.003 +70: Performance: 77.974 0.308 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (137 ms) -70: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (220 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (80 ms) +70: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (132 ms total) 70: 70: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact 70: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -284380,9 +284461,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 1.364 0.682 200.0 +70: Time: 0.017 0.009 198.5 70: (ns/day) (hour/ns) -70: Performance: 2.154 11.142 +70: Performance: 167.640 0.143 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process @@ -284399,9 +284480,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.038 0.019 199.6 +70: Time: 0.054 0.027 199.5 70: (ns/day) (hour/ns) -70: Performance: 40.935 0.586 +70: Performance: 28.826 0.833 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process @@ -284418,13 +284499,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.035 0.018 199.5 +70: Time: 0.030 0.015 199.2 70: (ns/day) (hour/ns) -70: Performance: 43.968 0.546 +70: Performance: 51.426 0.467 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (733 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (68 ms) 70: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -284498,9 +284579,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.022 0.011 198.9 +70: Time: 0.029 0.014 198.8 70: (ns/day) (hour/ns) -70: Performance: 129.896 0.185 +70: Performance: 101.509 0.236 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process @@ -284517,9 +284598,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.026 0.013 199.4 +70: Time: 0.020 0.010 198.3 70: (ns/day) (hour/ns) -70: Performance: 58.989 0.407 +70: Performance: 77.823 0.308 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process @@ -284536,13 +284617,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.035 0.017 199.5 +70: Time: 0.019 0.009 198.0 70: (ns/day) (hour/ns) -70: Performance: 44.589 0.538 +70: Performance: 82.634 0.290 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (56 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (50 ms) 70: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -284626,9 +284707,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.158 0.079 199.9 +70: Time: 0.019 0.009 198.1 70: (ns/day) (hour/ns) -70: Performance: 18.537 1.295 +70: Performance: 156.190 0.154 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process @@ -284645,9 +284726,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.045 0.023 199.6 +70: Time: 0.018 0.009 198.2 70: (ns/day) (hour/ns) -70: Performance: 34.313 0.699 +70: Performance: 83.916 0.286 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process @@ -284664,13 +284745,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.045 0.022 199.4 +70: Time: 0.034 0.017 199.0 70: (ns/day) (hour/ns) -70: Performance: 34.622 0.693 +70: Performance: 45.825 0.524 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (138 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (59 ms) 70: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -284754,9 +284835,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.119 0.059 199.8 +70: Time: 0.022 0.011 198.5 70: (ns/day) (hour/ns) -70: Performance: 24.763 0.969 +70: Performance: 133.865 0.179 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process @@ -284773,9 +284854,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.063 0.031 199.6 +70: Time: 0.035 0.018 198.9 70: (ns/day) (hour/ns) -70: Performance: 24.762 0.969 +70: Performance: 44.103 0.544 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process @@ -284792,13 +284873,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.071 0.036 199.7 +70: Time: 0.021 0.010 198.5 70: (ns/day) (hour/ns) -70: Performance: 21.850 1.098 +70: Performance: 74.547 0.322 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (147 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (59 ms) 70: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -284872,9 +284953,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.751 0.376 200.0 +70: Time: 0.036 0.018 199.3 70: (ns/day) (hour/ns) -70: Performance: 3.909 6.140 +70: Performance: 81.735 0.294 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process @@ -284891,9 +284972,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.059 0.030 199.6 +70: Time: 0.032 0.016 199.3 70: (ns/day) (hour/ns) -70: Performance: 26.304 0.912 +70: Performance: 48.228 0.498 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process @@ -284910,13 +284991,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.067 0.034 199.5 +70: Time: 0.031 0.016 197.9 70: (ns/day) (hour/ns) -70: Performance: 23.085 1.040 +70: Performance: 49.650 0.483 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (472 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (72 ms) 70: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -284990,9 +285071,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.075 0.038 199.7 +70: Time: 0.030 0.015 199.2 70: (ns/day) (hour/ns) -70: Performance: 39.119 0.614 +70: Performance: 97.158 0.247 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process @@ -285009,9 +285090,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.085 0.043 199.8 +70: Time: 0.026 0.013 199.1 70: (ns/day) (hour/ns) -70: Performance: 18.178 1.320 +70: Performance: 58.714 0.409 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process @@ -285028,13 +285109,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.084 0.042 199.6 +70: Time: 0.029 0.015 198.6 70: (ns/day) (hour/ns) -70: Performance: 18.406 1.304 +70: Performance: 53.082 0.452 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (144 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (64 ms) 70: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 70: [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (0 ms) 70: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 @@ -285110,9 +285191,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.063 0.032 199.7 +70: Time: 0.037 0.019 199.3 70: (ns/day) (hour/ns) -70: Performance: 46.613 0.515 +70: Performance: 78.830 0.304 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process @@ -285129,9 +285210,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.050 0.025 199.6 +70: Time: 0.042 0.021 199.4 70: (ns/day) (hour/ns) -70: Performance: 31.194 0.769 +70: Performance: 37.052 0.648 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process @@ -285148,14 +285229,14 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.058 0.029 199.3 +70: Time: 0.027 0.014 198.0 70: (ns/day) (hour/ns) -70: Performance: 26.925 0.891 +70: Performance: 56.735 0.423 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (102 ms) -70: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (1794 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (80 ms) +70: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (455 ms total) 70: 70: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact 70: [ RUN ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -285239,9 +285320,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.106 0.053 199.8 +70: Time: 0.076 0.038 199.6 70: (ns/day) (hour/ns) -70: Performance: 27.653 0.868 +70: Performance: 38.410 0.625 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process @@ -285258,9 +285339,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.093 0.047 199.8 +70: Time: 0.036 0.018 199.2 70: (ns/day) (hour/ns) -70: Performance: 16.695 1.438 +70: Performance: 43.229 0.555 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process @@ -285277,14 +285358,14 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.063 0.032 199.2 +70: Time: 0.035 0.018 198.6 70: (ns/day) (hour/ns) -70: Performance: 24.632 0.974 +70: Performance: 44.216 0.543 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (150 ms) -70: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (150 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (111 ms) +70: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (111 ms total) 70: 70: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact 70: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -285389,9 +285470,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.070 0.035 199.5 +70: Time: 0.049 0.025 199.0 70: (ns/day) (hour/ns) -70: Performance: 41.753 0.575 +70: Performance: 59.418 0.404 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -285409,9 +285490,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.044 0.022 199.1 +70: Time: 0.023 0.012 197.8 70: (ns/day) (hour/ns) -70: Performance: 35.066 0.684 +70: Performance: 67.540 0.355 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -285429,13 +285510,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.053 0.027 199.3 +70: Time: 0.023 0.011 197.9 70: (ns/day) (hour/ns) -70: Performance: 29.133 0.824 +70: Performance: 68.019 0.353 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (104 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (64 ms) 70: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -285538,9 +285619,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.168 0.084 199.8 +70: Time: 0.032 0.016 198.4 70: (ns/day) (hour/ns) -70: Performance: 17.504 1.371 +70: Performance: 91.234 0.263 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -285558,9 +285639,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.090 0.045 199.7 +70: Time: 0.032 0.016 199.1 70: (ns/day) (hour/ns) -70: Performance: 17.238 1.392 +70: Performance: 49.052 0.489 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -285578,18 +285659,18 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.089 0.045 199.7 +70: Time: 0.025 0.013 198.7 70: (ns/day) (hour/ns) -70: Performance: 17.376 1.381 +70: Performance: 61.886 0.388 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (218 ms) -70: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (323 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (64 ms) +70: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (129 ms total) 70: 70: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact 70: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 -70: Setting the AWH bias MC random seed to -549543 +70: Setting the AWH bias MC random seed to -604020737 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -285620,7 +285701,7 @@ 70: 3 1 0 158.667 deg 0.000 deg 70: 70: There were 3 NOTEs -70: Setting the AWH bias MC random seed to -105906690 +70: Setting the AWH bias MC random seed to -2175490 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -285705,9 +285786,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.147 0.073 199.7 +70: Time: 0.045 0.023 198.7 70: (ns/day) (hour/ns) -70: Performance: 20.017 1.199 +70: Performance: 64.490 0.372 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process @@ -285724,9 +285805,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.029 0.014 198.6 +70: Time: 0.044 0.022 198.4 70: (ns/day) (hour/ns) -70: Performance: 53.747 0.447 +70: Performance: 34.950 0.687 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process @@ -285743,15 +285824,15 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.028 0.014 198.8 +70: Time: 0.057 0.029 199.0 70: (ns/day) (hour/ns) -70: Performance: 54.692 0.439 +70: Performance: 27.147 0.884 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (144 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (131 ms) 70: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 -70: Setting the AWH bias MC random seed to -1159730017 +70: Setting the AWH bias MC random seed to -443409 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -285782,7 +285863,7 @@ 70: 3 1 0 158.667 deg 0.000 deg 70: 70: There were 3 NOTEs -70: Setting the AWH bias MC random seed to 2012626415 +70: Setting the AWH bias MC random seed to -135681 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -285867,9 +285948,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.059 0.030 199.3 +70: Time: 0.050 0.025 199.1 70: (ns/day) (hour/ns) -70: Performance: 49.490 0.485 +70: Performance: 58.925 0.407 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process @@ -285886,9 +285967,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.031 0.016 198.7 +70: Time: 0.043 0.022 198.7 70: (ns/day) (hour/ns) -70: Performance: 49.275 0.487 +70: Performance: 35.817 0.670 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process @@ -285905,13 +285986,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.063 0.032 199.1 +70: Time: 0.054 0.027 198.6 70: (ns/day) (hour/ns) -70: Performance: 24.466 0.981 +70: Performance: 28.586 0.840 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (113 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (126 ms) 70: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (258 ms total) 70: 70: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact @@ -286010,9 +286091,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.164 0.082 199.9 +70: Time: 0.039 0.020 199.5 70: (ns/day) (hour/ns) -70: Performance: 17.933 1.338 +70: Performance: 74.288 0.323 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process @@ -286029,9 +286110,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.158 0.079 199.9 +70: Time: 0.052 0.026 199.6 70: (ns/day) (hour/ns) -70: Performance: 9.868 2.432 +70: Performance: 29.574 0.812 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process @@ -286048,14 +286129,14 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.033 0.017 198.7 +70: Time: 0.080 0.040 199.0 70: (ns/day) (hour/ns) -70: Performance: 46.899 0.512 +70: Performance: 19.378 1.238 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (740 ms) -70: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (740 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (134 ms) +70: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (134 ms total) 70: 70: [----------] 3 tests from Checking/InitialConstraintsTest 70: [ RUN ] Checking/InitialConstraintsTest.Works/0 @@ -286087,7 +286168,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc-and-methanol' 70: 1 steps, 0.0 ps. -70: Setting the LD random seed to 2080243535 +70: Setting the LD random seed to -1073946657 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -286114,11 +286195,11 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.280 0.140 199.9 +70: Time: 0.020 0.010 198.0 70: (ns/day) (hour/ns) -70: Performance: 1.233 19.469 +70: Performance: 16.948 1.416 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0_spc-and-methanol.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (181 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (19 ms) 70: [ RUN ] Checking/InitialConstraintsTest.Works/1 70: Number of degrees of freedom in T-Coupling group rest is 11.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -286148,7 +286229,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc-and-methanol' 70: 1 steps, 0.0 ps. -70: Setting the LD random seed to -218136833 +70: Setting the LD random seed to 1071513319 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -286175,11 +286256,11 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.024 0.012 199.5 +70: Time: 0.021 0.010 198.8 70: (ns/day) (hour/ns) -70: Performance: 14.290 1.679 +70: Performance: 16.660 1.441 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1_spc-and-methanol.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (38 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (17 ms) 70: [ RUN ] Checking/InitialConstraintsTest.Works/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_input.mdp]: @@ -286215,7 +286296,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc-and-methanol' 70: 1 steps, 0.0 ps. -70: Setting the LD random seed to -1125146753 +70: Setting the LD random seed to -10633292 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -286242,17 +286323,17 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.101 0.051 199.8 +70: Time: 0.014 0.007 197.9 70: (ns/day) (hour/ns) -70: Performance: 3.413 7.032 +70: Performance: 24.096 0.996 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_spc-and-methanol.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (55 ms) -70: [----------] 3 tests from Checking/InitialConstraintsTest (275 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (19 ms) +70: [----------] 3 tests from Checking/InitialConstraintsTest (55 ms total) 70: 70: [----------] Global test environment tear-down -70: [==========] 76 tests from 13 test suites ran. (20906 ms total) +70: [==========] 76 tests from 13 test suites ran. (5716 ms total) 70: [ PASSED ] 76 tests. -70/96 Test #70: MdrunIOTests ................................. Passed 21.11 sec +70/96 Test #70: MdrunIOTests ................................. Passed 5.93 sec test 71 Start 71: MdrunTestsOneRank @@ -286263,7 +286344,7 @@ 71: [----------] Global test environment set-up. 71: [----------] 1 test from CompelTest 71: [ RUN ] CompelTest.SwapCanRun -71: Setting the LD random seed to 41942654 +71: Setting the LD random seed to -68420289 71: 71: Generated 330891 of the 330891 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 @@ -286310,6 +286391,8 @@ 71: 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: +71: This run will generate roughly 1 Mb of data +71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun_input.mdp]: 71: Removing center of mass motion in the presence of position restraints 71: might cause artifacts. When you are using position restraints to @@ -286323,8 +286406,6 @@ 71: 71: 71: There were 2 NOTEs -71: -71: This run will generate roughly 1 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 71: Update groups can not be used for this system because there are three or more consecutively coupled constraints @@ -286348,10 +286429,13 @@ 71: 71: Writing final coordinates. 71: +71: NOTE: 36 % of the run time was spent in pair search, +71: you might want to increase nstlist (this has no effect on accuracy) +71: 71: Core t (s) Wall t (s) (%) -71: Time: 1.237 0.619 200.0 +71: Time: 0.212 0.106 199.8 71: (ns/day) (hour/ns) -71: Performance: 2.095 11.455 +71: Performance: 12.220 1.964 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 71: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps @@ -286377,15 +286461,15 @@ 71: 71: Writing final coordinates. 71: -71: NOTE: 17 % of the run time was spent in pair search, +71: NOTE: 22 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.182 0.091 199.8 +71: Time: 0.215 0.108 199.8 71: (ns/day) (hour/ns) -71: Performance: 14.192 1.691 -71: [ OK ] CompelTest.SwapCanRun (1124 ms) -71: [----------] 1 test from CompelTest (1124 ms total) +71: Performance: 12.042 1.993 +71: [ OK ] CompelTest.SwapCanRun (587 ms) +71: [----------] 1 test from CompelTest (587 ms total) 71: 71: [----------] 6 tests from BondedInteractionsTest 71: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -286394,7 +286478,7 @@ 71: For a correct single-point energy evaluation with nsteps = 0, use 71: continuation = yes to avoid constraining the input coordinates. 71: -71: Setting the LD random seed to -809509989 +71: Setting the LD random seed to -43294743 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: @@ -286402,6 +286486,8 @@ 71: 71: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 71: +71: This run will generate roughly 0 Mb of data +71: 71: NOTE 2 [file BondedInteractionsTest_NormalBondWorks_butane1.top, line 31]: 71: In moleculetype 'butane' 2 atoms are not bound by a potential or 71: constraint to any other atom in the same moleculetype. Although @@ -286419,8 +286505,6 @@ 71: 71: 71: There were 3 NOTEs -71: -71: This run will generate roughly 0 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -286437,21 +286521,21 @@ 71: Reading frames from gro file 'A single butane', 4 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 23 % of the run time was spent in pair search, +71: NOTE: 22 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.000 186.2 +71: Time: 0.001 0.000 186.7 71: (ns/day) (hour/ns) -71: Performance: 304.272 0.079 -71: [ OK ] BondedInteractionsTest.NormalBondWorks (7 ms) +71: Performance: 282.674 0.085 +71: [ OK ] BondedInteractionsTest.NormalBondWorks (8 ms) 71: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: 71: For a correct single-point energy evaluation with nsteps = 0, use 71: continuation = yes to avoid constraining the input coordinates. 71: -71: Setting the LD random seed to 1581203439 +71: Setting the LD random seed to -1914224129 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: @@ -286475,9 +286559,9 @@ 71: buffer of 10%. Check your energy drift! 71: 71: -71: There were 3 NOTEs -71: 71: This run will generate roughly 0 Mb of data +71: +71: There were 3 NOTEs 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -286494,21 +286578,21 @@ 71: Reading frames from gro file 'A single butane', 4 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 18 % of the run time was spent in pair search, +71: NOTE: 23 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.000 0.000 185.0 +71: Time: 0.001 0.000 187.2 71: (ns/day) (hour/ns) -71: Performance: 335.234 0.072 -71: [ OK ] BondedInteractionsTest.TabulatedBondWorks (5 ms) +71: Performance: 305.297 0.079 +71: [ OK ] BondedInteractionsTest.TabulatedBondWorks (6 ms) 71: [ RUN ] BondedInteractionsTest.NormalAngleWorks 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: 71: For a correct single-point energy evaluation with nsteps = 0, use 71: continuation = yes to avoid constraining the input coordinates. 71: -71: Setting the LD random seed to -52433173 +71: Setting the LD random seed to 1878707963 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: @@ -286532,9 +286616,9 @@ 71: buffer of 10%. Check your energy drift! 71: 71: -71: There were 3 NOTEs -71: 71: This run will generate roughly 0 Mb of data +71: +71: There were 3 NOTEs 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -286551,21 +286635,21 @@ 71: Reading frames from gro file 'A single butane', 4 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 17 % of the run time was spent in pair search, +71: NOTE: 24 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.000 0.000 185.1 +71: Time: 0.001 0.000 188.2 71: (ns/day) (hour/ns) -71: Performance: 325.303 0.074 -71: [ OK ] BondedInteractionsTest.NormalAngleWorks (7 ms) +71: Performance: 305.813 0.078 +71: [ OK ] BondedInteractionsTest.NormalAngleWorks (8 ms) 71: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: 71: For a correct single-point energy evaluation with nsteps = 0, use 71: continuation = yes to avoid constraining the input coordinates. 71: -71: Setting the LD random seed to -5810817 +71: Setting the LD random seed to -136337491 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: @@ -286608,21 +286692,18 @@ 71: Reading frames from gro file 'A single butane', 4 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 16 % of the run time was spent in pair search, -71: you might want to increase nstlist (this has no effect on accuracy) -71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.000 0.000 184.6 +71: Time: 0.002 0.001 196.5 71: (ns/day) (hour/ns) -71: Performance: 331.857 0.072 -71: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (8 ms) +71: Performance: 75.325 0.319 +71: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (10 ms) 71: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: 71: For a correct single-point energy evaluation with nsteps = 0, use 71: continuation = yes to avoid constraining the input coordinates. 71: -71: Setting the LD random seed to 1943207887 +71: Setting the LD random seed to 1597897821 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: @@ -286665,21 +286746,21 @@ 71: Reading frames from gro file 'A single butane', 4 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 19 % of the run time was spent in pair search, +71: NOTE: 18 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.000 185.6 +71: Time: 0.001 0.000 187.2 71: (ns/day) (hour/ns) -71: Performance: 319.284 0.075 -71: [ OK ] BondedInteractionsTest.NormalDihedralWorks (9 ms) +71: Performance: 276.843 0.087 +71: [ OK ] BondedInteractionsTest.NormalDihedralWorks (7 ms) 71: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: 71: For a correct single-point energy evaluation with nsteps = 0, use 71: continuation = yes to avoid constraining the input coordinates. 71: -71: Setting the LD random seed to -77594626 +71: Setting the LD random seed to -1699365580 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: @@ -286687,8 +286768,6 @@ 71: 71: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 71: -71: This run will generate roughly 0 Mb of data -71: 71: NOTE 2 [file BondedInteractionsTest_TabulatedDihedralWorks_butane1.top, line 31]: 71: In moleculetype 'butane' 4 atoms are not bound by a potential or 71: constraint to any other atom in the same moleculetype. Although @@ -286706,6 +286785,8 @@ 71: 71: 71: There were 3 NOTEs +71: +71: This run will generate roughly 0 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -286722,15 +286803,15 @@ 71: Reading frames from gro file 'A single butane', 4 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 18 % of the run time was spent in pair search, +71: NOTE: 21 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.000 188.5 +71: Time: 0.001 0.000 187.2 71: (ns/day) (hour/ns) -71: Performance: 266.462 0.090 -71: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (7 ms) -71: [----------] 6 tests from BondedInteractionsTest (46 ms total) +71: Performance: 283.559 0.085 +71: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (8 ms) +71: [----------] 6 tests from BondedInteractionsTest (49 ms total) 71: 71: [----------] 2 tests from BoxDeformationTest 71: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -286748,21 +286829,21 @@ 71: For a correct single-point energy evaluation with nsteps = 0, use 71: continuation = yes to avoid constraining the input coordinates. 71: -71: Setting the LD random seed to -562036741 +71: Setting the LD random seed to 1572785086 71: 71: Generated 1 of the 1 non-bonded parameter combinations 71: 71: Excluding 1 bonded neighbours molecule type 'Argon' 71: -71: Setting gen_seed to -807937265 +71: Setting gen_seed to -570723875 71: 71: Velocities were taken from a Maxwell distribution at 0 K -71: -71: This run will generate roughly 0 Mb of data 71: Number of degrees of freedom in T-Coupling group rest is 33.00 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: 71: There were 3 NOTEs +71: +71: This run will generate roughly 0 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -286777,15 +286858,15 @@ 71: starting mdrun 'Argon' 71: 0 steps, 0.0 ps. 71: -71: NOTE: 30 % of the run time was spent in pair search, +71: NOTE: 27 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.000 0.000 171.9 +71: Time: 0.000 0.000 161.5 71: (ns/day) (hour/ns) -71: Performance: 693.565 0.035 +71: Performance: 715.475 0.034 71: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (17 ms) +71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (10 ms) 71: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: @@ -286796,7 +286877,7 @@ 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (10) 71: -71: Setting the LD random seed to 1987788735 +71: Setting the LD random seed to -610308227 71: 71: Generated 330891 of the 330891 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 @@ -286835,12 +286916,12 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 1.053 0.526 200.0 +71: Time: 0.080 0.040 199.5 71: (ns/day) (hour/ns) -71: Performance: 6.893 3.482 +71: Performance: 90.554 0.265 71: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (753 ms) -71: [----------] 2 tests from BoxDeformationTest (771 ms total) +71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (284 ms) +71: [----------] 2 tests from BoxDeformationTest (294 ms total) 71: 71: [----------] 1 test from PositionRestraintCommTest 71: [ RUN ] PositionRestraintCommTest.PositionRestraintsTwoCOMs @@ -286854,7 +286935,7 @@ 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (10) 71: -71: Setting the LD random seed to -291045889 +71: Setting the LD random seed to 1874775543 71: 71: Generated 330891 of the 330891 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 @@ -286898,11 +286979,11 @@ 71: 71: Chain0: 2.207 2.168 7.330 71: Chain1: 2.228 2.186 2.401 -71: Chain0: 2.207 2.168 7.330 +71: 2.207 2.168 7.330 71: Chain1: 2.228 2.186 2.401 71: 71: This run will generate roughly 1 Mb of data -71: +71: Chain0: 71: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs_input.mdp]: 71: Removing center of mass motion in the presence of position restraints 71: might cause artifacts. When you are using position restraints to @@ -286929,13 +287010,16 @@ 71: 71: Writing final coordinates. 71: +71: NOTE: 14 % of the run time was spent in pair search, +71: you might want to increase nstlist (this has no effect on accuracy) +71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.543 0.272 199.9 +71: Time: 0.314 0.157 199.8 71: (ns/day) (hour/ns) -71: Performance: 6.998 3.429 +71: Performance: 12.115 1.981 71: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (577 ms) -71: [----------] 1 test from PositionRestraintCommTest (577 ms total) +71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (518 ms) +71: [----------] 1 test from PositionRestraintCommTest (518 ms total) 71: 71: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 71: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -286944,7 +287028,7 @@ 71: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 71: < 0 71: -71: Setting the LD random seed to -4743437 +71: Setting the LD random seed to 1331641325 71: Generating 1-4 interactions: fudge = 0.5 71: 71: Generated 2211 of the 2211 non-bonded parameter combinations @@ -286964,11 +287048,6 @@ 71: Number of degrees of freedom in T-Coupling group rest is 54.00 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: -71: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 -71: Calculating fourier grid dimensions for X Y Z -71: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 -71: -71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 71: The optimal PME mesh load for parallel simulations is below 0.5 71: and for highly parallel simulations between 0.25 and 0.33, @@ -286977,6 +287056,11 @@ 71: 71: 71: There were 3 NOTEs +71: +71: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 +71: Calculating fourier grid dimensions for X Y Z +71: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 +71: 71: Estimate for the relative computational load of the PME mesh part: 0.94 71: 71: This run will generate roughly 0 Mb of data @@ -286997,15 +287081,15 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.854 0.427 200.0 +71: Time: 0.020 0.010 197.5 71: (ns/day) (hour/ns) -71: Performance: 1.012 23.719 +71: Performance: 42.736 0.562 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 71: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 71: < 0 71: -71: Setting the LD random seed to 1274402301 +71: Setting the LD random seed to -1074435589 71: Generating 1-4 interactions: fudge = 0.5 71: 71: Generated 2211 of the 2211 non-bonded parameter combinations @@ -287025,10 +287109,6 @@ 71: Number of degrees of freedom in T-Coupling group rest is 54.00 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: -71: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 -71: Calculating fourier grid dimensions for X Y Z -71: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 -71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 71: The optimal PME mesh load for parallel simulations is below 0.5 71: and for highly parallel simulations between 0.25 and 0.33, @@ -287038,6 +287118,10 @@ 71: 71: There were 3 NOTEs 71: +71: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 +71: Calculating fourier grid dimensions for X Y Z +71: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 +71: 71: Estimate for the relative computational load of the PME mesh part: 0.94 71: 71: This run will generate roughly 0 Mb of data @@ -287058,9 +287142,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.029 0.014 199.2 +71: Time: 0.019 0.010 198.3 71: (ns/day) (hour/ns) -71: Performance: 29.842 0.804 +71: Performance: 45.157 0.531 71: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) @@ -287068,17 +287152,17 @@ 71: 71: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (782 ms) +71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (373 ms) 71: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 71: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 71: < 0 71: -71: Setting the LD random seed to -22053739 -71: Generating 1-4 interactions: fudge = 0.5 +71: Setting the LD random seed to -2696004 71: 71: Generated 2211 of the 2211 non-bonded parameter combinations +71: Generating 1-4 interactions: fudge = 0.5 71: 71: Generated 2211 of the 2211 1-4 parameter combinations 71: @@ -287095,10 +287179,6 @@ 71: Number of degrees of freedom in T-Coupling group rest is 54.00 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: -71: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 -71: Calculating fourier grid dimensions for X Y Z -71: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 -71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 71: The optimal PME mesh load for parallel simulations is below 0.5 71: and for highly parallel simulations between 0.25 and 0.33, @@ -287108,6 +287188,10 @@ 71: 71: There were 3 NOTEs 71: +71: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 +71: Calculating fourier grid dimensions for X Y Z +71: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 +71: 71: Estimate for the relative computational load of the PME mesh part: 0.94 71: 71: This run will generate roughly 0 Mb of data @@ -287128,15 +287212,15 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.022 0.011 199.0 +71: Time: 0.017 0.009 197.9 71: (ns/day) (hour/ns) -71: Performance: 39.334 0.610 +71: Performance: 50.216 0.478 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 71: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 71: < 0 71: -71: Setting the LD random seed to 2130042878 +71: Setting the LD random seed to -27462145 71: Generating 1-4 interactions: fudge = 0.5 71: 71: Generated 2211 of the 2211 non-bonded parameter combinations @@ -287147,12 +287231,12 @@ 71: 71: turning H bonds into constraints... 71: -71: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/ala.gro' -71: 71: NOTE 2 [file ala.top, line 256]: 71: For energy conservation with LINCS, lincs_iter should be 2 or larger. 71: 71: +71: +71: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/ala.gro' 71: Number of degrees of freedom in T-Coupling group rest is 54.00 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: @@ -287191,17 +287275,17 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.032 0.016 199.2 +71: Time: 0.022 0.011 198.0 71: (ns/day) (hour/ns) -71: Performance: 26.872 0.893 +71: Performance: 38.689 0.620 71: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 71: 71: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (60 ms) -71: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (843 ms total) +71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (52 ms) +71: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (426 ms total) 71: 71: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 71: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -287210,12 +287294,12 @@ 71: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 71: < 0 71: -71: Setting the LD random seed to -461930497 -71: Generating 1-4 interactions: fudge = 0.5 +71: Setting the LD random seed to -138415573 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: 71: Generated 3 of the 3 1-4 parameter combinations +71: Generating 1-4 interactions: fudge = 0.5 71: 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: @@ -287250,18 +287334,18 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.032 0.016 199.2 +71: Time: 0.037 0.018 198.4 71: (ns/day) (hour/ns) -71: Performance: 26.541 0.904 +71: Performance: 23.458 1.023 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 71: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 71: < 0 71: -71: Setting the LD random seed to -36569729 -71: Generating 1-4 interactions: fudge = 0.5 +71: Setting the LD random seed to -310525955 71: 71: Generated 3 of the 3 non-bonded parameter combinations +71: Generating 1-4 interactions: fudge = 0.5 71: 71: Generated 3 of the 3 1-4 parameter combinations 71: @@ -287278,9 +287362,9 @@ 71: 1 3 2 71: 2 3 5 1.112 nm 1.000 nm 71: -71: There was 1 NOTE -71: 71: This run will generate roughly 0 Mb of data +71: +71: There was 1 NOTE 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 71: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. @@ -287300,17 +287384,17 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.035 0.018 199.1 +71: Time: 0.024 0.012 197.2 71: (ns/day) (hour/ns) -71: Performance: 24.287 0.988 +71: Performance: 36.173 0.663 71: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 71: 71: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (49 ms) -71: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (49 ms total) +71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (47 ms) +71: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (48 ms total) 71: 71: [----------] 12 tests from FreezeWorks/FreezeGroupTest 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -287362,8 +287446,6 @@ 71: 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: -71: This run will generate roughly 0 Mb of data -71: 71: NOTE 5 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. @@ -287373,6 +287455,8 @@ 71: There were 5 NOTEs 71: 71: There was 1 WARNING +71: +71: This run will generate roughly 0 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -287390,12 +287474,12 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.037 0.019 199.3 +71: Time: 0.022 0.011 198.5 71: (ns/day) (hour/ns) -71: Performance: 41.889 0.573 +71: Performance: 71.383 0.336 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (30 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (22 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -287442,6 +287526,7 @@ 71: 71: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 71: +71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: 71: NOTE 5 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -287449,12 +287534,11 @@ 71: 71: 71: +71: This run will generate roughly 0 Mb of data +71: 71: There were 5 NOTEs 71: 71: There was 1 WARNING -71: Note that mdrun will redetermine rlist based on the actual pair-list setup -71: -71: This run will generate roughly 0 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -287472,12 +287556,12 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.121 0.060 199.7 +71: Time: 0.015 0.008 197.8 71: (ns/day) (hour/ns) -71: Performance: 12.887 1.862 +71: Performance: 100.132 0.240 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (129 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (18 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -287555,12 +287639,12 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.034 0.017 199.2 +71: Time: 0.017 0.009 197.2 71: (ns/day) (hour/ns) -71: Performance: 45.944 0.522 +71: Performance: 91.167 0.263 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (28 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (20 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: @@ -287638,12 +287722,12 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.023 0.012 199.0 +71: Time: 0.024 0.012 198.2 71: (ns/day) (hour/ns) -71: Performance: 67.292 0.357 +71: Performance: 63.130 0.380 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (23 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (25 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: @@ -287720,12 +287804,12 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.075 0.038 199.6 +71: Time: 0.016 0.008 197.0 71: (ns/day) (hour/ns) -71: Performance: 20.719 1.158 +71: Performance: 93.697 0.256 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (48 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (21 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 71: ./src/programs/mdrun/tests/freezegroups.cpp:209: Skipped 71: Parrinello-Rahman is not implemented in md-vv. @@ -287773,6 +287857,8 @@ 71: 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: +71: This run will generate roughly 0 Mb of data +71: 71: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. @@ -287782,8 +287868,6 @@ 71: There were 4 NOTEs 71: 71: There was 1 WARNING -71: -71: This run will generate roughly 0 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 @@ -287802,12 +287886,12 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.028 0.014 199.3 +71: Time: 0.015 0.008 198.1 71: (ns/day) (hour/ns) -71: Performance: 54.895 0.437 +71: Performance: 100.785 0.238 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (29 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (23 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -287851,6 +287935,8 @@ 71: 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: +71: This run will generate roughly 0 Mb of data +71: 71: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. @@ -287860,8 +287946,6 @@ 71: There were 4 NOTEs 71: 71: There was 1 WARNING -71: -71: This run will generate roughly 0 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 @@ -287880,12 +287964,12 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.046 0.023 199.5 +71: Time: 0.014 0.007 197.7 71: (ns/day) (hour/ns) -71: Performance: 33.739 0.711 +71: Performance: 107.155 0.224 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (36 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (22 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -287929,14 +288013,14 @@ 71: 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: +71: This run will generate roughly 0 Mb of data +71: 71: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. 71: 71: 71: -71: This run will generate roughly 0 Mb of data -71: 71: There were 4 NOTEs 71: 71: There was 1 WARNING @@ -287958,12 +288042,12 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.038 0.019 199.4 +71: Time: 0.015 0.008 198.0 71: (ns/day) (hour/ns) -71: Performance: 40.357 0.595 +71: Performance: 100.925 0.238 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (33 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (22 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -288005,6 +288089,8 @@ 71: 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: +71: This run will generate roughly 0 Mb of data +71: 71: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. @@ -288014,8 +288100,6 @@ 71: There were 4 NOTEs 71: 71: There was 1 WARNING -71: -71: This run will generate roughly 0 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 71: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 @@ -288034,12 +288118,12 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.041 0.020 199.4 +71: Time: 0.019 0.010 198.5 71: (ns/day) (hour/ns) -71: Performance: 38.058 0.631 +71: Performance: 81.705 0.294 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (49 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (39 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -288081,8 +288165,6 @@ 71: 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: -71: This run will generate roughly 0 Mb of data -71: 71: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. @@ -288092,6 +288174,8 @@ 71: There were 4 NOTEs 71: 71: There was 1 WARNING +71: +71: This run will generate roughly 0 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 71: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 @@ -288110,12 +288194,12 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.093 0.047 199.7 +71: Time: 0.016 0.008 198.0 71: (ns/day) (hour/ns) -71: Performance: 16.647 1.442 +71: Performance: 96.542 0.249 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (76 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (38 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -288157,8 +288241,6 @@ 71: 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: -71: This run will generate roughly 0 Mb of data -71: 71: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. @@ -288168,6 +288250,8 @@ 71: There were 4 NOTEs 71: 71: There was 1 WARNING +71: +71: This run will generate roughly 0 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 71: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 @@ -288186,13 +288270,13 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.020 0.010 198.6 +71: Time: 0.015 0.007 197.7 71: (ns/day) (hour/ns) -71: Performance: 77.805 0.308 +71: Performance: 105.968 0.226 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (39 ms) -71: [----------] 12 tests from FreezeWorks/FreezeGroupTest (526 ms total) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (38 ms) +71: [----------] 12 tests from FreezeWorks/FreezeGroupTest (294 ms total) 71: 71: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 71: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -288218,7 +288302,7 @@ 71: 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: -71: Setting gen_seed to -1242060849 +71: Setting gen_seed to -1377309185 71: 71: Velocities were taken from a Maxwell distribution at 0 K 71: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 @@ -288228,9 +288312,9 @@ 71: Net Acceleration in Y direction, will not be corrected 71: Net Acceleration in Z direction, will not be corrected 71: -71: This run will generate roughly 0 Mb of data -71: 71: There were 3 NOTEs +71: +71: This run will generate roughly 0 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -288248,9 +288332,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.024 0.012 199.0 +71: Time: 0.020 0.010 198.4 71: (ns/day) (hour/ns) -71: Performance: 127.591 0.188 +71: Performance: 151.359 0.159 71: 71: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (17 ms) 71: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 @@ -288276,17 +288360,17 @@ 71: 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: -71: Setting gen_seed to -37765379 +71: Setting gen_seed to 1073479599 71: 71: Velocities were taken from a Maxwell distribution at 0 K +71: +71: This run will generate roughly 0 Mb of data 71: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 71: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 71: Net Acceleration in X direction, will not be corrected 71: Net Acceleration in Y direction, will not be corrected 71: Net Acceleration in Z direction, will not be corrected 71: -71: This run will generate roughly 0 Mb of data -71: 71: There were 3 NOTEs 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -288305,11 +288389,11 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.081 0.041 199.7 +71: Time: 0.016 0.008 197.8 71: (ns/day) (hour/ns) -71: Performance: 38.327 0.626 +71: Performance: 193.291 0.124 71: -71: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (49 ms) +71: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (14 ms) 71: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -288333,9 +288417,11 @@ 71: 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: -71: Setting gen_seed to -13300763 +71: Setting gen_seed to -89703857 71: 71: Velocities were taken from a Maxwell distribution at 0 K +71: +71: This run will generate roughly 0 Mb of data 71: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 71: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -288344,8 +288430,6 @@ 71: Net Acceleration in Z direction, will not be corrected 71: 71: There were 3 NOTEs -71: -71: This run will generate roughly 0 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -288363,11 +288447,11 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.153 0.077 199.8 +71: Time: 0.015 0.008 197.8 71: (ns/day) (hour/ns) -71: Performance: 20.282 1.183 +71: Performance: 199.175 0.120 71: -71: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (83 ms) +71: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (14 ms) 71: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -288384,14 +288468,18 @@ 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: +71: Generating 1-4 interactions: fudge = 0.5 71: Generated 3 of the 3 non-bonded parameter combinations 71: 71: Generated 3 of the 3 1-4 parameter combinations 71: 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: -71: Setting gen_seed to -302645347 -71: Generating 1-4 interactions: fudge = 0.5 +71: Setting gen_seed to -6338871 +71: +71: Velocities were taken from a Maxwell distribution at 0 K +71: +71: This run will generate roughly 0 Mb of data 71: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 71: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 71: Net Acceleration in X direction, will not be corrected @@ -288399,10 +288487,6 @@ 71: Net Acceleration in Z direction, will not be corrected 71: 71: There were 3 NOTEs -71: -71: Velocities were taken from a Maxwell distribution at 0 K -71: -71: This run will generate roughly 0 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 71: Can not increase nstlist because verlet-buffer-tolerance is not set or used @@ -288420,19 +288504,19 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.495 0.248 199.9 +71: Time: 0.033 0.016 198.9 71: (ns/day) (hour/ns) -71: Performance: 6.283 3.820 +71: Performance: 94.268 0.255 71: -71: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (254 ms) -71: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (405 ms total) +71: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (23 ms) +71: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (69 ms total) 71: 71: [----------] Global test environment tear-down -71: [==========] 29 tests from 8 test suites ran. (4574 ms total) +71: [==========] 29 tests from 8 test suites ran. (2783 ms total) 71: [ PASSED ] 28 tests. 71: [ SKIPPED ] 1 test, listed below: 71: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -71/96 Test #71: MdrunTestsOneRank ............................ Passed 4.91 sec +71/96 Test #71: MdrunTestsOneRank ............................ Passed 3.09 sec test 72 Start 72: MdrunTestsTwoRanks @@ -288443,7 +288527,7 @@ 72: [----------] Global test environment set-up. 72: [----------] 1 test from CompelTest 72: [ RUN ] CompelTest.SwapCanRun -72: Setting the LD random seed to -17041644 +72: Setting the LD random seed to -201343233 72: 72: Generated 330891 of the 330891 non-bonded parameter combinations 72: Generating 1-4 interactions: fudge = 0.5 @@ -288531,15 +288615,19 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 12.1%. -72: The balanceable part of the MD step is 17%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 2.1%. +72: Average load imbalance: 1.3%. +72: The balanceable part of the MD step is 19%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 0.2%. +72: 72: +72: NOTE: 7 % of the run time was spent in domain decomposition, +72: 26 % of the run time was spent in pair search, +72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 4.194 1.049 399.9 +72: Time: 0.317 0.079 399.3 72: (ns/day) (hour/ns) -72: Performance: 1.236 19.420 +72: Performance: 16.308 1.472 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 72: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps @@ -288565,12 +288653,15 @@ 72: 72: Writing final coordinates. 72: +72: NOTE: 17 % of the run time was spent in pair search, +72: you might want to increase nstlist (this has no effect on accuracy) +72: 72: Core t (s) Wall t (s) (%) -72: Time: 2.485 0.621 399.9 +72: Time: 0.224 0.056 399.1 72: (ns/day) (hour/ns) -72: Performance: 2.086 11.507 -72: [ OK ] CompelTest.SwapCanRun (2285 ms) -72: [----------] 1 test from CompelTest (2294 ms total) +72: Performance: 23.058 1.041 +72: [ OK ] CompelTest.SwapCanRun (517 ms) +72: [----------] 1 test from CompelTest (519 ms total) 72: 72: [----------] 6 tests from BondedInteractionsTest 72: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -288579,7 +288670,7 @@ 72: For a correct single-point energy evaluation with nsteps = 0, use 72: continuation = yes to avoid constraining the input coordinates. 72: -72: Setting the LD random seed to 1027604405 +72: Setting the LD random seed to 469163901 72: 72: Generated 3 of the 3 non-bonded parameter combinations 72: @@ -288622,22 +288713,22 @@ 72: Reading frames from gro file 'A single butane', 4 atoms. 72: Reading frame 0 time 0.000 Last frame 0 time 0.000 72: -72: NOTE: 18 % of the run time was spent in domain decomposition, -72: 15 % of the run time was spent in pair search, +72: NOTE: 17 % of the run time was spent in domain decomposition, +72: 17 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.001 0.000 373.9 +72: Time: 0.002 0.000 379.5 72: (ns/day) (hour/ns) -72: Performance: 245.022 0.098 -72: [ OK ] BondedInteractionsTest.NormalBondWorks (101 ms) +72: Performance: 209.110 0.115 +72: [ OK ] BondedInteractionsTest.NormalBondWorks (7 ms) 72: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: 72: For a correct single-point energy evaluation with nsteps = 0, use 72: continuation = yes to avoid constraining the input coordinates. 72: -72: Setting the LD random seed to -533897 +72: Setting the LD random seed to -394834 72: 72: Generated 3 of the 3 non-bonded parameter combinations 72: @@ -288661,9 +288752,9 @@ 72: buffer of 10%. Check your energy drift! 72: 72: -72: This run will generate roughly 0 Mb of data -72: 72: There were 3 NOTEs +72: +72: This run will generate roughly 0 Mb of data 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used @@ -288680,22 +288771,25 @@ 72: Reading frames from gro file 'A single butane', 4 atoms. 72: Reading frame 0 time 0.000 Last frame 0 time 0.000 72: -72: NOTE: 19 % of the run time was spent in domain decomposition, +72: NOTE: 17 % of the run time was spent in domain decomposition, 72: 16 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: +72: NOTE: 7 % of the run time was spent communicating energies, +72: you might want to increase some nst* mdp options +72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.001 0.000 370.6 +72: Time: 0.002 0.000 379.1 72: (ns/day) (hour/ns) -72: Performance: 233.272 0.103 -72: [ OK ] BondedInteractionsTest.TabulatedBondWorks (207 ms) +72: Performance: 177.424 0.135 +72: [ OK ] BondedInteractionsTest.TabulatedBondWorks (9 ms) 72: [ RUN ] BondedInteractionsTest.NormalAngleWorks 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: 72: For a correct single-point energy evaluation with nsteps = 0, use 72: continuation = yes to avoid constraining the input coordinates. 72: -72: Setting the LD random seed to 1471346622 +72: Setting the LD random seed to -545413793 72: 72: Generated 3 of the 3 non-bonded parameter combinations 72: @@ -288719,9 +288813,9 @@ 72: buffer of 10%. Check your energy drift! 72: 72: -72: This run will generate roughly 0 Mb of data -72: 72: There were 3 NOTEs +72: +72: This run will generate roughly 0 Mb of data 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used @@ -288739,21 +288833,24 @@ 72: Reading frame 0 time 0.000 Last frame 0 time 0.000 72: 72: NOTE: 19 % of the run time was spent in domain decomposition, -72: 17 % of the run time was spent in pair search, +72: 18 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: +72: NOTE: 7 % of the run time was spent communicating energies, +72: you might want to increase some nst* mdp options +72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.001 0.000 375.3 +72: Time: 0.002 0.000 379.1 72: (ns/day) (hour/ns) -72: Performance: 272.780 0.088 -72: [ OK ] BondedInteractionsTest.NormalAngleWorks (165 ms) +72: Performance: 204.913 0.117 +72: [ OK ] BondedInteractionsTest.NormalAngleWorks (6 ms) 72: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: 72: For a correct single-point energy evaluation with nsteps = 0, use 72: continuation = yes to avoid constraining the input coordinates. 72: -72: Setting the LD random seed to -33554476 +72: Setting the LD random seed to 2146937726 72: 72: Generated 3 of the 3 non-bonded parameter combinations 72: @@ -288761,7 +288858,6 @@ 72: 72: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 72: -72: 72: NOTE 2 [file BondedInteractionsTest_TabulatedAngleWorks_butane1.top, line 31]: 72: In moleculetype 'butane' 4 atoms are not bound by a potential or 72: constraint to any other atom in the same moleculetype. Although @@ -288777,9 +288873,10 @@ 72: NVE simulation with an initial temperature of zero: will use a Verlet 72: buffer of 10%. Check your energy drift! 72: -72: This run will generate roughly 0 Mb of data 72: 72: There were 3 NOTEs +72: +72: This run will generate roughly 0 Mb of data 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used @@ -288796,22 +288893,25 @@ 72: Reading frames from gro file 'A single butane', 4 atoms. 72: Reading frame 0 time 0.000 Last frame 0 time 0.000 72: -72: NOTE: 18 % of the run time was spent in domain decomposition, -72: 18 % of the run time was spent in pair search, +72: NOTE: 19 % of the run time was spent in domain decomposition, +72: 16 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: +72: NOTE: 6 % of the run time was spent communicating energies, +72: you might want to increase some nst* mdp options +72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.001 0.000 376.0 +72: Time: 0.002 0.000 379.2 72: (ns/day) (hour/ns) -72: Performance: 266.854 0.090 -72: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (9 ms) +72: Performance: 202.848 0.118 +72: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (6 ms) 72: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: 72: For a correct single-point energy evaluation with nsteps = 0, use 72: continuation = yes to avoid constraining the input coordinates. 72: -72: Setting the LD random seed to -145775129 +72: Setting the LD random seed to -2123781 72: 72: Generated 3 of the 3 non-bonded parameter combinations 72: @@ -288854,22 +288954,22 @@ 72: Reading frames from gro file 'A single butane', 4 atoms. 72: Reading frame 0 time 0.000 Last frame 0 time 0.000 72: -72: NOTE: 17 % of the run time was spent in domain decomposition, -72: 15 % of the run time was spent in pair search, +72: NOTE: 18 % of the run time was spent in domain decomposition, +72: 18 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.001 0.000 378.8 +72: Time: 0.002 0.000 379.3 72: (ns/day) (hour/ns) -72: Performance: 236.160 0.102 -72: [ OK ] BondedInteractionsTest.NormalDihedralWorks (96 ms) +72: Performance: 200.214 0.120 +72: [ OK ] BondedInteractionsTest.NormalDihedralWorks (5 ms) 72: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: 72: For a correct single-point energy evaluation with nsteps = 0, use 72: continuation = yes to avoid constraining the input coordinates. 72: -72: Setting the LD random seed to -1075912877 +72: Setting the LD random seed to -880833333 72: 72: Generated 3 of the 3 non-bonded parameter combinations 72: @@ -288912,16 +289012,16 @@ 72: Reading frames from gro file 'A single butane', 4 atoms. 72: Reading frame 0 time 0.000 Last frame 0 time 0.000 72: -72: NOTE: 29 % of the run time was spent in domain decomposition, -72: 13 % of the run time was spent in pair search, +72: NOTE: 19 % of the run time was spent in domain decomposition, +72: 17 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.002 0.000 382.4 +72: Time: 0.002 0.000 379.5 72: (ns/day) (hour/ns) -72: Performance: 176.688 0.136 -72: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (120 ms) -72: [----------] 6 tests from BondedInteractionsTest (699 ms total) +72: Performance: 205.261 0.117 +72: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (6 ms) +72: [----------] 6 tests from BondedInteractionsTest (42 ms total) 72: 72: [----------] 2 tests from BoxDeformationTest 72: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -288939,17 +289039,17 @@ 72: For a correct single-point energy evaluation with nsteps = 0, use 72: continuation = yes to avoid constraining the input coordinates. 72: -72: Setting the LD random seed to -48234635 +72: Setting the LD random seed to 2147446694 72: 72: Generated 1 of the 1 non-bonded parameter combinations -72: Number of degrees of freedom in T-Coupling group rest is 33.00 -72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 72: 72: Excluding 1 bonded neighbours molecule type 'Argon' 72: -72: Setting gen_seed to -11269 +72: Setting gen_seed to 1027330774 72: 72: Velocities were taken from a Maxwell distribution at 0 K +72: Number of degrees of freedom in T-Coupling group rest is 33.00 +72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 72: 72: This run will generate roughly 0 Mb of data 72: @@ -288968,16 +289068,19 @@ 72: starting mdrun 'Argon' 72: 0 steps, 0.0 ps. 72: -72: NOTE: 35 % of the run time was spent in domain decomposition, +72: NOTE: 20 % of the run time was spent in domain decomposition, 72: 19 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: +72: NOTE: 6 % of the run time was spent communicating energies, +72: you might want to increase some nst* mdp options +72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.001 0.000 311.9 +72: Time: 0.001 0.000 294.9 72: (ns/day) (hour/ns) -72: Performance: 480.302 0.050 +72: Performance: 505.070 0.048 72: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as single precision energy file -72: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (7 ms) +72: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (10 ms) 72: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: @@ -288988,7 +289091,7 @@ 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (10) 72: -72: Setting the LD random seed to -134488591 +72: Setting the LD random seed to -545330182 72: 72: Generated 330891 of the 330891 non-bonded parameter combinations 72: Generating 1-4 interactions: fudge = 0.5 @@ -289001,6 +289104,8 @@ 72: Number of degrees of freedom in T-Coupling group rest is 1293.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 72: +72: There were 2 NOTEs +72: 72: The largest distance between excluded atoms is 0.152 nm between atom 41 and 42 72: Calculating fourier grid dimensions for X Y Z 72: Using a fourier grid of 16x16x16, spacing 0.116 0.116 0.116 @@ -289008,8 +289113,6 @@ 72: Estimate for the relative computational load of the PME mesh part: 0.20 72: 72: This run will generate roughly 0 Mb of data -72: -72: There were 2 NOTEs 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used @@ -289030,19 +289133,20 @@ 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. 72: Average load imbalance: 1.3%. -72: The balanceable part of the MD step is 47%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 0.6%. +72: The balanceable part of the MD step is 53%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 0.7%. 72: 72: 72: Core t (s) Wall t (s) (%) -72: Time: 5.459 1.365 400.0 +72: Time: 0.095 0.024 397.8 72: (ns/day) (hour/ns) -72: Performance: 2.659 9.028 +72: Performance: 152.706 0.157 72: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as single precision energy file -72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (1743 ms) -72: [----------] 2 tests from BoxDeformationTest (1750 ms total) +72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (266 ms) +72: [----------] 2 tests from BoxDeformationTest (277 ms total) 72: 72: [----------] 1 test from PositionRestraintCommTest +72: [ RUN ] PositionRestraintCommTest.PositionRestraintsTwoCOMs 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs_input.mdp]: 72: You have set rlist larger than the interaction cut-off, but you also have @@ -289053,8 +289157,7 @@ 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (10) 72: -72: [ RUN ] PositionRestraintCommTest.PositionRestraintsTwoCOMs -72: Setting the LD random seed to -539035683 +72: Setting the LD random seed to -17302055 72: 72: Generated 330891 of the 330891 non-bonded parameter combinations 72: Generating 1-4 interactions: fudge = 0.5 @@ -289101,14 +289204,14 @@ 72: Chain0: 2.207 2.168 7.330 72: Chain1: 2.228 2.186 2.401 72: +72: This run will generate roughly 1 Mb of data +72: 72: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs_input.mdp]: 72: Removing center of mass motion in the presence of position restraints 72: might cause artifacts. When you are using position restraints to 72: equilibrate a macro-molecule, the artifacts are usually negligible. 72: 72: -72: This run will generate roughly 1 Mb of data -72: 72: There were 4 NOTEs 72: 72: There was 1 WARNING @@ -289129,16 +289232,16 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 48 % of the run time was spent communicating energies, +72: NOTE: 22 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 4.877 1.219 400.0 +72: Time: 0.484 0.121 399.5 72: (ns/day) (hour/ns) -72: Performance: 1.559 15.396 +72: Performance: 15.686 1.530 72: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.edr as single precision energy file -72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (1583 ms) -72: [----------] 1 test from PositionRestraintCommTest (1584 ms total) +72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (574 ms) +72: [----------] 1 test from PositionRestraintCommTest (574 ms total) 72: 72: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 72: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -289147,10 +289250,10 @@ 72: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 72: < 0 72: -72: Setting the LD random seed to -8389121 -72: Generating 1-4 interactions: fudge = 0.5 +72: Setting the LD random seed to -1074266123 72: 72: Generated 2211 of the 2211 non-bonded parameter combinations +72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 2211 of the 2211 1-4 parameter combinations 72: @@ -289167,22 +289270,22 @@ 72: Number of degrees of freedom in T-Coupling group rest is 54.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 72: +72: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 +72: Calculating fourier grid dimensions for X Y Z +72: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 +72: +72: Estimate for the relative computational load of the PME mesh part: 0.94 +72: +72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 72: The optimal PME mesh load for parallel simulations is below 0.5 72: and for highly parallel simulations between 0.25 and 0.33, 72: for higher performance, increase the cut-off and the PME grid spacing. 72: 72: +72: This run will generate roughly 0 Mb of data 72: 72: There were 3 NOTEs -72: -72: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 -72: Calculating fourier grid dimensions for X Y Z -72: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 -72: -72: Estimate for the relative computational load of the PME mesh part: 0.94 -72: -72: This run will generate roughly 0 Mb of data 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used @@ -289199,22 +289302,22 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 50 % of the run time was spent communicating energies, +72: NOTE: 41 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 5.463 1.366 400.0 +72: Time: 0.044 0.011 396.6 72: (ns/day) (hour/ns) -72: Performance: 0.316 75.887 +72: Performance: 39.051 0.615 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 72: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 72: < 0 72: -72: Setting the LD random seed to 536346559 +72: Setting the LD random seed to 2004856314 +72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 2211 of the 2211 non-bonded parameter combinations -72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 2211 of the 2211 1-4 parameter combinations 72: @@ -289228,15 +289331,16 @@ 72: 72: 72: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/ala.gro' -72: 72: Number of degrees of freedom in T-Coupling group rest is 54.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature +72: 72: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 72: Calculating fourier grid dimensions for X Y Z 72: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 72: 72: Estimate for the relative computational load of the PME mesh part: 0.94 72: +72: This run will generate roughly 0 Mb of data 72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 72: The optimal PME mesh load for parallel simulations is below 0.5 @@ -289244,7 +289348,6 @@ 72: for higher performance, increase the cut-off and the PME grid spacing. 72: 72: -72: This run will generate roughly 0 Mb of data 72: 72: There were 3 NOTEs 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -289263,49 +289366,60 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 50 % of the run time was spent communicating energies, +72: NOTE: 41 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 4.455 1.114 400.0 +72: Time: 0.037 0.009 395.7 72: (ns/day) (hour/ns) -72: Performance: 0.388 61.878 +72: Performance: 46.180 0.520 72: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -72: Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) -72: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 +72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) +72: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 72: -72: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -72: trr version: GMX_trn_file (single precision) +72: +72: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file +72: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file +72: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file +72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) 72: 72: 72: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -72: [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (3462 ms) +72: [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (441 ms) 72: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 72: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 72: < 0 72: -72: Setting the LD random seed to -537441474 +72: Setting the LD random seed to -1182849 +72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 2211 of the 2211 non-bonded parameter combinations -72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 2211 of the 2211 1-4 parameter combinations 72: +72: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' +72: +72: turning H bonds into constraints... 72: 72: NOTE 2 [file ala.top, line 256]: 72: For energy conservation with LINCS, lincs_iter should be 2 or larger. 72: 72: +72: +72: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/ala.gro' 72: Number of degrees of freedom in T-Coupling group rest is 54.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 72: +72: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 +72: Calculating fourier grid dimensions for X Y Z +72: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 +72: +72: Estimate for the relative computational load of the PME mesh part: 0.94 +72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 72: The optimal PME mesh load for parallel simulations is below 0.5 72: and for highly parallel simulations between 0.25 and 0.33, @@ -289314,17 +289428,6 @@ 72: 72: 72: There were 3 NOTEs -72: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' -72: -72: turning H bonds into constraints... -72: -72: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/ala.gro' -72: -72: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 -72: Calculating fourier grid dimensions for X Y Z -72: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 -72: -72: Estimate for the relative computational load of the PME mesh part: 0.94 72: 72: This run will generate roughly 0 Mb of data 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -289343,19 +289446,19 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 50 % of the run time was spent communicating energies, +72: NOTE: 38 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 4.997 1.249 400.0 +72: Time: 0.035 0.009 395.7 72: (ns/day) (hour/ns) -72: Performance: 0.346 69.405 +72: Performance: 48.225 0.498 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 72: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 72: < 0 72: -72: Setting the LD random seed to -85991435 +72: Setting the LD random seed to -1087504453 72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 2211 of the 2211 non-bonded parameter combinations @@ -289381,8 +289484,6 @@ 72: 72: Estimate for the relative computational load of the PME mesh part: 0.94 72: -72: This run will generate roughly 0 Mb of data -72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 72: The optimal PME mesh load for parallel simulations is below 0.5 72: and for highly parallel simulations between 0.25 and 0.33, @@ -289390,6 +289491,8 @@ 72: 72: 72: +72: This run will generate roughly 0 Mb of data +72: 72: There were 3 NOTEs 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -289409,36 +289512,36 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 49 % of the run time was spent communicating energies, +72: NOTE: 41 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.469 0.118 398.1 +72: Time: 0.034 0.009 395.2 72: (ns/day) (hour/ns) -72: Performance: 3.665 6.549 +72: Performance: 50.649 0.474 72: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file -72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file -72: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSi -72: -72: ngleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file -72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file -72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 +72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file +72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 +72: +72: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file +72: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file +72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 72: 72: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file -72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (1682 ms) -72: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (5146 ms total) +72: [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (49 ms) +72: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (490 ms total) 72: 72: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 72: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 -72: +72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 72: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 72: < 0 72: -72: Setting the LD random seed to -889352451 +72: Setting the LD random seed to -434150449 72: 72: Generated 3 of the 3 non-bonded parameter combinations 72: @@ -289477,19 +289580,19 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 49 % of the run time was spent communicating energies, +72: NOTE: 48 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.193 0.048 398.8 +72: Time: 0.061 0.015 396.6 72: (ns/day) (hour/ns) -72: Performance: 8.919 2.691 +72: Performance: 28.123 0.853 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 72: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 72: < 0 72: -72: Setting the LD random seed to -839913476 +72: Setting the LD random seed to -268747009 72: 72: Generated 3 of the 3 non-bonded parameter combinations 72: @@ -289530,27 +289633,27 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 49 % of the run time was spent communicating energies, +72: NOTE: 48 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.118 0.030 397.7 +72: Time: 0.053 0.013 396.1 72: (ns/day) (hour/ns) -72: Performance: 14.501 1.655 +72: Performance: 32.162 0.746 72: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -72: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -72: -72: 72: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -72: Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 +72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 +72: +72: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file +72: 72: 72: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (98 ms) -72: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (98 ms total) +72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file +72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (46 ms) +72: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (46 ms total) 72: 72: [----------] 12 tests from FreezeWorks/FreezeGroupTest 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -289608,10 +289711,10 @@ 72: 72: 72: -72: 72: There were 5 NOTEs 72: 72: There was 1 WARNING +72: 72: This run will generate roughly 0 Mb of data 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -289632,23 +289735,23 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 2.9%. -72: The balanceable part of the MD step is 51%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 1.5%. +72: Average load imbalance: 2.4%. +72: The balanceable part of the MD step is 50%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 1.2%. 72: 72: -72: NOTE: 50 % of the run time was spent communicating energies, +72: NOTE: 45 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 2.785 0.696 399.8 +72: Time: 0.037 0.009 395.6 72: (ns/day) (hour/ns) -72: Performance: 1.116 21.496 +72: Performance: 83.893 0.286 72: 72: 72: 72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (711 ms) +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (25 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -289660,8 +289763,8 @@ 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: -72: Generating 1-4 interactions: fudge = 0.5 72: Generated 2145 of the 2145 non-bonded parameter combinations +72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 2145 of the 2145 1-4 parameter combinations 72: @@ -289697,14 +289800,14 @@ 72: 72: Note that mdrun will redetermine rlist based on the actual pair-list setup 72: -72: This run will generate roughly 0 Mb of data -72: 72: NOTE 5 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. 72: 72: 72: +72: This run will generate roughly 0 Mb of data +72: 72: There were 5 NOTEs 72: 72: There was 1 WARNING @@ -289727,23 +289830,23 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 5.7%. -72: The balanceable part of the MD step is 45%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 2.6%. +72: Average load imbalance: 2.8%. +72: The balanceable part of the MD step is 44%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 1.2%. 72: 72: -72: NOTE: 43 % of the run time was spent communicating energies, +72: NOTE: 45 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.031 0.008 387.8 +72: Time: 0.040 0.010 395.3 72: (ns/day) (hour/ns) -72: Performance: 96.206 0.249 +72: Performance: 76.530 0.314 72: 72: 72: 72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (28 ms) +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (29 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -289755,8 +289858,8 @@ 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: -72: Generating 1-4 interactions: fudge = 0.5 72: Generated 2145 of the 2145 non-bonded parameter combinations +72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 2145 of the 2145 1-4 parameter combinations 72: @@ -289793,6 +289896,8 @@ 72: 72: Note that mdrun will redetermine rlist based on the actual pair-list setup 72: +72: This run will generate roughly 0 Mb of data +72: 72: NOTE 5 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. @@ -289802,8 +289907,6 @@ 72: There were 5 NOTEs 72: 72: There was 1 WARNING -72: -72: This run will generate roughly 0 Mb of data 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used @@ -289823,29 +289926,23 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 13.7%. -72: The balanceable part of the MD step is 48%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 6.6%. -72: -72: NOTE: 6.6 % of the available CPU time was lost due to load imbalance -72: in the domain decomposition. -72: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -72: You can also consider manually changing the decomposition (option -dd); -72: e.g. by using fewer domains along the box dimension in which there is -72: considerable inhomogeneity in the simulated system. +72: Average load imbalance: 1.6%. +72: The balanceable part of the MD step is 44%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 0.7%. 72: -72: NOTE: 44 % of the run time was spent communicating energies, +72: +72: NOTE: 47 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.036 0.009 394.7 +72: Time: 0.051 0.013 397.2 72: (ns/day) (hour/ns) -72: Performance: 85.298 0.281 +72: Performance: 60.071 0.400 72: 72: 72: 72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (20 ms) +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (28 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: @@ -289857,8 +289954,8 @@ 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: -72: Generated 2145 of the 2145 non-bonded parameter combinations 72: Generating 1-4 interactions: fudge = 0.5 +72: Generated 2145 of the 2145 non-bonded parameter combinations 72: 72: Generated 2145 of the 2145 1-4 parameter combinations 72: @@ -289895,6 +289992,8 @@ 72: 72: Note that mdrun will redetermine rlist based on the actual pair-list setup 72: +72: This run will generate roughly 0 Mb of data +72: 72: NOTE 5 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. @@ -289904,8 +290003,6 @@ 72: There were 5 NOTEs 72: 72: There was 1 WARNING -72: -72: This run will generate roughly 0 Mb of data 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used @@ -289925,23 +290022,23 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 0.5%. -72: The balanceable part of the MD step is 52%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 0.3%. +72: Average load imbalance: 2.7%. +72: The balanceable part of the MD step is 54%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 1.4%. 72: 72: -72: NOTE: 46 % of the run time was spent communicating energies, +72: NOTE: 45 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.046 0.012 395.3 +72: Time: 0.033 0.008 391.5 72: (ns/day) (hour/ns) -72: Performance: 66.836 0.359 +72: Performance: 92.138 0.260 72: 72: 72: 72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (26 ms) +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (19 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: @@ -289953,8 +290050,8 @@ 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: -72: Generating 1-4 interactions: fudge = 0.5 72: Generated 2145 of the 2145 non-bonded parameter combinations +72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 2145 of the 2145 1-4 parameter combinations 72: @@ -289996,11 +290093,11 @@ 72: 72: 72: +72: This run will generate roughly 0 Mb of data +72: 72: There were 5 NOTEs 72: 72: There was 1 WARNING -72: -72: This run will generate roughly 0 Mb of data 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used @@ -290020,23 +290117,23 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 3.3%. -72: The balanceable part of the MD step is 53%, load imbalance is computed from this. +72: Average load imbalance: 3.4%. +72: The balanceable part of the MD step is 49%, load imbalance is computed from this. 72: Part of the total run time spent waiting due to load imbalance: 1.7%. 72: 72: -72: NOTE: 43 % of the run time was spent communicating energies, +72: NOTE: 45 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.021 0.005 395.3 +72: Time: 0.033 0.008 395.1 72: (ns/day) (hour/ns) -72: Performance: 144.432 0.166 +72: Performance: 93.132 0.258 72: 72: 72: 72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (24 ms) +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (29 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 72: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 (0 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 @@ -290082,8 +290179,6 @@ 72: 72: Note that mdrun will redetermine rlist based on the actual pair-list setup 72: -72: This run will generate roughly 0 Mb of data -72: 72: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. @@ -290093,6 +290188,8 @@ 72: There were 4 NOTEs 72: 72: There was 1 WARNING +72: +72: This run will generate roughly 0 Mb of data 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 72: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 @@ -290110,18 +290207,18 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 44 % of the run time was spent communicating energies, +72: NOTE: 46 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.022 0.006 395.7 +72: Time: 0.038 0.010 396.4 72: (ns/day) (hour/ns) -72: Performance: 139.517 0.172 +72: Performance: 80.593 0.298 72: 72: 72: 72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (20 ms) +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (24 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -290133,8 +290230,8 @@ 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: -72: Generating 1-4 interactions: fudge = 0.5 72: Generated 2145 of the 2145 non-bonded parameter combinations +72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 2145 of the 2145 1-4 parameter combinations 72: @@ -290161,6 +290258,11 @@ 72: 72: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm 72: +72: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm +72: +72: Note that mdrun will redetermine rlist based on the actual pair-list setup +72: +72: This run will generate roughly 0 Mb of data 72: 72: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -290171,11 +290273,6 @@ 72: There were 4 NOTEs 72: 72: There was 1 WARNING -72: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm -72: -72: Note that mdrun will redetermine rlist based on the actual pair-list setup -72: -72: This run will generate roughly 0 Mb of data 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 72: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 @@ -290197,14 +290294,14 @@ 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.082 0.021 398.6 +72: Time: 0.093 0.023 398.0 72: (ns/day) (hour/ns) -72: Performance: 37.846 0.634 +72: Performance: 33.183 0.723 72: 72: 72: 72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (35 ms) +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (43 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -290216,8 +290313,8 @@ 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: -72: Generating 1-4 interactions: fudge = 0.5 72: Generated 2145 of the 2145 non-bonded parameter combinations +72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 2145 of the 2145 1-4 parameter combinations 72: @@ -290248,8 +290345,6 @@ 72: 72: Note that mdrun will redetermine rlist based on the actual pair-list setup 72: -72: This run will generate roughly 0 Mb of data -72: 72: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. @@ -290259,6 +290354,8 @@ 72: There were 4 NOTEs 72: 72: There was 1 WARNING +72: +72: This run will generate roughly 0 Mb of data 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 72: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 @@ -290276,18 +290373,18 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 43 % of the run time was spent communicating energies, +72: NOTE: 44 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.029 0.007 383.8 +72: Time: 0.036 0.009 395.7 72: (ns/day) (hour/ns) -72: Performance: 104.308 0.230 +72: Performance: 86.282 0.278 72: 72: 72: 72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (22 ms) +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (31 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -290329,8 +290426,6 @@ 72: 72: Note that mdrun will redetermine rlist based on the actual pair-list setup 72: -72: This run will generate roughly 0 Mb of data -72: 72: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. @@ -290340,6 +290435,8 @@ 72: There were 4 NOTEs 72: 72: There was 1 WARNING +72: +72: This run will generate roughly 0 Mb of data 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 72: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 @@ -290357,18 +290454,18 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 44 % of the run time was spent communicating energies, +72: NOTE: 45 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.028 0.007 384.6 +72: Time: 0.037 0.009 396.4 72: (ns/day) (hour/ns) -72: Performance: 106.868 0.225 +72: Performance: 82.284 0.292 72: 72: 72: 72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (44 ms) +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (53 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -290438,18 +290535,18 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 44 % of the run time was spent communicating energies, +72: NOTE: 45 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.026 0.006 396.1 +72: Time: 0.034 0.009 395.3 72: (ns/day) (hour/ns) -72: Performance: 120.264 0.200 +72: Performance: 91.418 0.263 72: 72: 72: 72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (41 ms) +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (48 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -290519,19 +290616,19 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 46 % of the run time was spent communicating energies, +72: NOTE: 45 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.039 0.010 397.7 +72: Time: 0.031 0.008 395.7 72: (ns/day) (hour/ns) -72: Performance: 80.059 0.300 +72: Performance: 98.927 0.243 72: 72: 72: 72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (40 ms) -72: [----------] 12 tests from FreezeWorks/FreezeGroupTest (1018 ms total) +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (46 ms) +72: [----------] 12 tests from FreezeWorks/FreezeGroupTest (381 ms total) 72: 72: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 72: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -290550,14 +290647,14 @@ 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: +72: Generating 1-4 interactions: fudge = 0.5 72: Generated 3 of the 3 non-bonded parameter combinations 72: 72: Generated 3 of the 3 1-4 parameter combinations -72: Generating 1-4 interactions: fudge = 0.5 72: 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: -72: Setting gen_seed to -1114373 +72: Setting gen_seed to -188912675 72: 72: Velocities were taken from a Maxwell distribution at 0 K 72: @@ -290589,21 +290686,21 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 3.9%. -72: The balanceable part of the MD step is 45%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 1.7%. +72: Average load imbalance: 0.5%. +72: The balanceable part of the MD step is 40%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 0.2%. 72: 72: -72: NOTE: 47 % of the run time was spent communicating energies, +72: NOTE: 49 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.049 0.012 397.2 +72: Time: 0.118 0.030 398.9 72: (ns/day) (hour/ns) -72: Performance: 126.397 0.190 +72: Performance: 52.630 0.456 72: 72: -72: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (19 ms) +72: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (38 ms) 72: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -290627,17 +290724,17 @@ 72: 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: -72: Setting gen_seed to -452990209 +72: Setting gen_seed to -1533067523 72: 72: Velocities were taken from a Maxwell distribution at 0 K +72: +72: This run will generate roughly 0 Mb of data 72: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 72: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 72: Net Acceleration in X direction, will not be corrected 72: Net Acceleration in Y direction, will not be corrected 72: Net Acceleration in Z direction, will not be corrected 72: -72: This run will generate roughly 0 Mb of data -72: 72: There were 3 NOTEs 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -290658,21 +290755,21 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 6.4%. -72: The balanceable part of the MD step is 45%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 2.9%. +72: Average load imbalance: 4.0%. +72: The balanceable part of the MD step is 42%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 1.7%. 72: 72: -72: NOTE: 45 % of the run time was spent communicating energies, +72: NOTE: 46 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.034 0.008 395.8 +72: Time: 0.033 0.008 394.7 72: (ns/day) (hour/ns) -72: Performance: 183.225 0.131 +72: Performance: 187.060 0.128 72: 72: -72: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (16 ms) +72: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (14 ms) 72: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -290696,7 +290793,7 @@ 72: 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: -72: Setting gen_seed to -1073776769 +72: Setting gen_seed to -1095761921 72: 72: Velocities were taken from a Maxwell distribution at 0 K 72: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 @@ -290706,9 +290803,9 @@ 72: Net Acceleration in Y direction, will not be corrected 72: Net Acceleration in Z direction, will not be corrected 72: -72: This run will generate roughly 0 Mb of data -72: 72: There were 3 NOTEs +72: +72: This run will generate roughly 0 Mb of data 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used @@ -290728,21 +290825,21 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 6.9%. -72: The balanceable part of the MD step is 50%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 3.4%. +72: Average load imbalance: 0.6%. +72: The balanceable part of the MD step is 46%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 0.3%. 72: 72: -72: NOTE: 47 % of the run time was spent communicating energies, +72: NOTE: 46 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.046 0.012 396.6 +72: Time: 0.040 0.010 395.5 72: (ns/day) (hour/ns) -72: Performance: 134.038 0.179 +72: Performance: 154.870 0.155 72: 72: -72: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (21 ms) +72: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (18 ms) 72: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -290766,7 +290863,7 @@ 72: 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: -72: Setting gen_seed to 803207771 +72: Setting gen_seed to 1060010214 72: 72: Velocities were taken from a Maxwell distribution at 0 K 72: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 @@ -290797,29 +290894,29 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 5.3%. -72: The balanceable part of the MD step is 53%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 2.8%. +72: Average load imbalance: 0.2%. +72: The balanceable part of the MD step is 50%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 0.1%. 72: 72: -72: NOTE: 46 % of the run time was spent communicating energies, +72: NOTE: 45 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.049 0.013 386.5 +72: Time: 0.035 0.009 395.0 72: (ns/day) (hour/ns) -72: Performance: 121.822 0.197 +72: Performance: 176.171 0.136 72: 72: -72: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (18 ms) -72: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (76 ms total) +72: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (17 ms) +72: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (88 ms total) 72: 72: [----------] Global test environment tear-down -72: [==========] 29 tests from 8 test suites ran. (13201 ms total) +72: [==========] 29 tests from 8 test suites ran. (3043 ms total) 72: [ PASSED ] 28 tests. 72: [ SKIPPED ] 1 test, listed below: 72: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -72/96 Test #72: MdrunTestsTwoRanks ........................... Passed 13.55 sec +72/96 Test #72: MdrunTestsTwoRanks ........................... Passed 3.35 sec test 73 Start 73: MdrunSingleRankAlgorithmsTests @@ -290862,7 +290959,7 @@ 73: Consider using -pin on (and -pinoffset in case you run multiple jobs). 73: starting mdrun 'Alanine dipeptide in vacuo' 73: 200 steps, 0.4 ps. -73: Setting the LD random seed to -2014448265 +73: Setting the LD random seed to -292033041 73: 73: Generated 2145 of the 2145 non-bonded parameter combinations 73: @@ -290897,11 +290994,11 @@ 73: Writing final coordinates. 73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.036 0.018 198.9 +73: Time: 0.037 0.018 198.9 73: (ns/day) (hour/ns) -73: Performance: 1920.480 0.012 -73: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (50 ms) -73: [----------] 1 test from DispersionCorrectionTest (50 ms total) +73: Performance: 1889.665 0.013 +73: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (51 ms) +73: [----------] 1 test from DispersionCorrectionTest (51 ms total) 73: 73: [----------] 1 test from OriresTest 73: [ RUN ] OriresTest.OriresCanRun @@ -290929,7 +291026,7 @@ 73: Consider using -pin on (and -pinoffset in case you run multiple jobs). 73: starting mdrun 'GUANINE NUCLEOTIDE-BINDING PROTEIN G(T), ALPHA-1' 73: 10 steps, 0.0 ps. -73: Setting the LD random seed to -563101761 +73: Setting the LD random seed to -1140886049 73: 73: Generated 2145 of the 2145 non-bonded parameter combinations 73: @@ -290958,11 +291055,11 @@ 73: Writing final coordinates. 73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.018 0.009 198.6 +73: Time: 0.026 0.013 198.4 73: (ns/day) (hour/ns) -73: Performance: 213.135 0.113 -73: [ OK ] OriresTest.OriresCanRun (328 ms) -73: [----------] 1 test from OriresTest (328 ms total) +73: Performance: 146.530 0.164 +73: [ OK ] OriresTest.OriresCanRun (311 ms) +73: [----------] 1 test from OriresTest (312 ms total) 73: 73: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest 73: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 @@ -290995,7 +291092,7 @@ 73: Consider using -pin on (and -pinoffset in case you run multiple jobs). 73: starting mdrun 'Dipoles' 73: 20 steps, 0.1 ps. -73: Setting the LD random seed to -638653185 +73: Setting the LD random seed to -3163149 73: 73: Generated 1 of the 1 non-bonded parameter combinations 73: @@ -291015,14 +291112,18 @@ 73: 73: Writing final coordinates. 73: +73: NOTE: 48 % of the run time was spent in domain decomposition, +73: 0 % of the run time was spent in pair search, +73: you might want to increase nstlist (this has no effect on accuracy) +73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.019 0.010 197.8 +73: Time: 0.176 0.088 199.4 73: (ns/day) (hour/ns) -73: Performance: 461.837 0.052 +73: Performance: 51.512 0.466 73: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.edr as single precision energy file 73: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 trr version: GMX_trn_file (single precision) 73: -73: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (606 ms) +73: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (948 ms) 73: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/1 73: Test system 'epsilon-surface-constraint' cannot run with 1 ranks. 73: The supported numbers are > 1. @@ -291067,7 +291168,7 @@ 73: Consider using -pin on (and -pinoffset in case you run multiple jobs). 73: starting mdrun 'Dipoles' 73: 20 steps, 0.1 ps. -73: Setting the LD random seed to 2147202795 +73: Setting the LD random seed to 2138273279 73: 73: Generated 1 of the 1 non-bonded parameter combinations 73: @@ -291086,18 +291187,18 @@ 73: Writing final coordinates. 73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.019 0.009 198.8 +73: Time: 0.035 0.018 198.4 73: (ns/day) (hour/ns) -73: Performance: 478.385 0.050 +73: Performance: 258.328 0.093 73: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.edr as single precision energy file 73: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 -73: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (217 ms) -73: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (824 ms total) +73: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (319 ms) +73: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (1268 ms total) 73: 73: [----------] Global test environment tear-down -73: [==========] 5 tests from 3 test suites ran. (1294 ms total) +73: [==========] 5 tests from 3 test suites ran. (1828 ms total) 73: [ PASSED ] 5 tests. -73/96 Test #73: MdrunSingleRankAlgorithmsTests ............... Passed 1.49 sec +73/96 Test #73: MdrunSingleRankAlgorithmsTests ............... Passed 2.06 sec test 74 Start 74: Minimize1RankTests @@ -291169,7 +291270,7 @@ 74: Maximum force = 1.8629750e+02 on atom 13 74: Norm of force = 8.7721970e+01 74: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (338 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (351 ms) 74: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -291196,8 +291297,6 @@ 74: 74: 74: -74: This run will generate roughly 0 Mb of data -74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 74: COM removal frequency is set to (4). 74: Other settings require a global communication frequency of 100. @@ -291207,6 +291306,8 @@ 74: 74: 74: There were 4 NOTEs +74: +74: This run will generate roughly 0 Mb of data 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Using 1 MPI process @@ -291235,7 +291336,7 @@ 74: Maximum force = 4.2727301e+02 on atom 13 74: Norm of force = 1.8452934e+02 74: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (215 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (276 ms) 74: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -291248,8 +291349,8 @@ 74: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 74: setting nstcomm equal to nstcalcenergy for less overhead 74: -74: Generating 1-4 interactions: fudge = 1 74: Generated 20503 of the 20503 non-bonded parameter combinations +74: Generating 1-4 interactions: fudge = 1 74: 74: Generated 17396 of the 20503 1-4 parameter combinations 74: @@ -291259,6 +291360,8 @@ 74: Number of degrees of freedom in T-Coupling group System is 22.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: +74: This run will generate roughly 0 Mb of data +74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. @@ -291274,8 +291377,6 @@ 74: 74: 74: There were 4 NOTEs -74: -74: This run will generate roughly 0 Mb of data 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Using 1 MPI process @@ -291301,7 +291402,7 @@ 74: Maximum force = 9.9988623e+03 on atom 9 74: Norm of force = 4.6166987e+03 74: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (53 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (203 ms) 74: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -291314,8 +291415,8 @@ 74: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 74: setting nstcomm equal to nstcalcenergy for less overhead 74: -74: Generating 1-4 interactions: fudge = 1 74: Generated 20503 of the 20503 non-bonded parameter combinations +74: Generating 1-4 interactions: fudge = 1 74: 74: Generated 17396 of the 20503 1-4 parameter combinations 74: @@ -291329,6 +291430,8 @@ 74: Number of degrees of freedom in T-Coupling group System is 22.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: +74: This run will generate roughly 0 Mb of data +74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. @@ -291344,8 +291447,6 @@ 74: 74: 74: There were 5 NOTEs -74: -74: This run will generate roughly 0 Mb of data 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Using 1 MPI process @@ -291374,7 +291475,7 @@ 74: Maximum force = 7.4208867e+03 on atom 9 74: Norm of force = 3.5693011e+03 74: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (51 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (258 ms) 74: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -291387,8 +291488,8 @@ 74: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 74: setting nstcomm equal to nstcalcenergy for less overhead 74: -74: Generating 1-4 interactions: fudge = 0.5 74: Generated 2145 of the 2145 non-bonded parameter combinations +74: Generating 1-4 interactions: fudge = 0.5 74: 74: Generated 2145 of the 2145 1-4 parameter combinations 74: @@ -291412,6 +291513,8 @@ 74: Number of degrees of freedom in T-Coupling group System is 23.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: +74: This run will generate roughly 0 Mb of data +74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. @@ -291427,8 +291530,6 @@ 74: 74: 74: There were 5 NOTEs -74: -74: This run will generate roughly 0 Mb of data 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Update groups can not be used for this system because an incompatible virtual site type is used @@ -291456,7 +291557,7 @@ 74: Maximum force = 4.5704999e+02 on atom 17 74: Norm of force = 1.8327331e+02 74: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (9 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (15 ms) 74: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -291469,8 +291570,8 @@ 74: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 74: setting nstcomm equal to nstcalcenergy for less overhead 74: -74: Generating 1-4 interactions: fudge = 0.5 74: Generated 2145 of the 2145 non-bonded parameter combinations +74: Generating 1-4 interactions: fudge = 0.5 74: 74: Generated 2145 of the 2145 1-4 parameter combinations 74: @@ -291487,14 +291588,6 @@ 74: NOTE 4 [file unknown]: 74: For accurate cg with LINCS constraints, lincs-order should be 8 or more. 74: -74: -74: Cleaning up constraints and constant bonded interactions with virtual sites -74: -74: Removed 18 Angles with virtual sites, 21 left -74: -74: Removed 10 Proper Dih.s with virtual sites, 44 left -74: -74: Converted 15 Constraints with virtual sites to connections, 7 left 74: Number of degrees of freedom in T-Coupling group System is 23.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: @@ -291514,6 +291607,14 @@ 74: 74: There were 6 NOTEs 74: +74: Cleaning up constraints and constant bonded interactions with virtual sites +74: +74: Removed 18 Angles with virtual sites, 21 left +74: +74: Removed 10 Proper Dih.s with virtual sites, 44 left +74: +74: Converted 15 Constraints with virtual sites to connections, 7 left +74: 74: This run will generate roughly 0 Mb of data 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -291545,8 +291646,8 @@ 74: Maximum force = 2.1831544e+02 on atom 17 74: Norm of force = 7.9209568e+01 74: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (9 ms) -74: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (679 ms total) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (16 ms) +74: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (1122 ms total) 74: 74: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 74: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -291566,6 +291667,8 @@ 74: Excluding 1 bonded neighbours molecule type 'Argon' 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: +74: This run will generate roughly 0 Mb of data +74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 74: COM removal frequency is set to (4). 74: Other settings require a global communication frequency of 100. @@ -291575,8 +291678,6 @@ 74: 74: 74: There were 3 NOTEs -74: -74: This run will generate roughly 0 Mb of data 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Using 1 MPI process @@ -291599,7 +291700,7 @@ 74: Maximum force = 4.0132279e+00 on atom 1 74: Norm of force = 1.6383933e+00 74: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (5 ms) +74: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (11 ms) 74: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -291612,9 +291713,6 @@ 74: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 74: setting nstcomm equal to nstcalcenergy for less overhead 74: -74: Generated 1 of the 1 non-bonded parameter combinations -74: -74: Excluding 1 bonded neighbours molecule type 'Argon' 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -291626,6 +291724,9 @@ 74: 74: 74: There were 3 NOTEs +74: Generated 1 of the 1 non-bonded parameter combinations +74: +74: Excluding 1 bonded neighbours molecule type 'Argon' 74: 74: This run will generate roughly 0 Mb of data 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -291653,7 +291754,7 @@ 74: Maximum force = 2.5781672e+00 on atom 1 74: Norm of force = 1.0525324e+00 74: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (5 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (8 ms) 74: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -291673,6 +291774,8 @@ 74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' +74: +74: This run will generate roughly 0 Mb of data 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -291686,10 +291789,10 @@ 74: There were 3 NOTEs 74: 74: There was 1 WARNING -74: -74: This run will generate roughly 0 Mb of data 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +74: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (7 ms) +74: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 74: Using 1 MPI process 74: Using 2 OpenMP threads 74: @@ -291715,9 +291818,7 @@ 74: Maximum force = 2.5781672e+00 on atom 1 74: Norm of force = 1.0525324e+00 74: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (4 ms) -74: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 -74: +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -291728,8 +291829,8 @@ 74: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 74: setting nstcomm equal to nstcalcenergy for less overhead 74: -74: Generating 1-4 interactions: fudge = 1 74: Generated 20503 of the 20503 non-bonded parameter combinations +74: Generating 1-4 interactions: fudge = 1 74: 74: Generated 17396 of the 20503 1-4 parameter combinations 74: @@ -291779,7 +291880,7 @@ 74: Maximum force = 9.9704248e+03 on atom 9 74: Norm of force = 4.6227543e+03 74: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (54 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (86 ms) 74: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -291807,7 +291908,7 @@ 74: 74: 74: -74: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: +74: MinimizationTest_WithinTolerances_4_input.mdp]: 74: COM removal frequency is set to (4). 74: Other settings require a global communication frequency of 100. 74: Note that this will require additional global communication steps, @@ -291816,7 +291917,7 @@ 74: 74: 74: There were 4 NOTEs -74: +74: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_Energy 74: This run will generate roughly 0 Mb of data 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -291846,7 +291947,7 @@ 74: Maximum force = 7.5018242e+03 on atom 9 74: Norm of force = 3.6139019e+03 74: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (54 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (82 ms) 74: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -291863,8 +291964,8 @@ 74: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 74: For efficient BFGS minimization, use switch/shift/pme instead of cut-off. 74: -74: Generating 1-4 interactions: fudge = 1 74: Generated 20503 of the 20503 non-bonded parameter combinations +74: Generating 1-4 interactions: fudge = 1 74: 74: Generated 17396 of the 20503 1-4 parameter combinations 74: @@ -291929,13 +292030,13 @@ 74: Maximum force = 1.2685490e+04 on atom 10 74: Norm of force = 6.0643616e+03 74: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (52 ms) -74: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (177 ms total) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (89 ms) +74: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (287 ms total) 74: 74: [----------] Global test environment tear-down -74: [==========] 12 tests from 2 test suites ran. (904 ms total) +74: [==========] 12 tests from 2 test suites ran. (1530 ms total) 74: [ PASSED ] 12 tests. -74/96 Test #74: Minimize1RankTests ........................... Passed 1.19 sec +74/96 Test #74: Minimize1RankTests ........................... Passed 1.92 sec test 75 Start 75: Minimize2RankTests @@ -291957,8 +292058,8 @@ 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: -75: Generated 330891 of the 330891 non-bonded parameter combinations 75: Generating 1-4 interactions: fudge = 0.5 +75: Generated 330891 of the 330891 non-bonded parameter combinations 75: 75: Generated 330891 of the 330891 1-4 parameter combinations 75: @@ -291971,6 +292072,8 @@ 75: 75: 75: +75: This run will generate roughly 0 Mb of data +75: 75: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 75: COM removal frequency is set to (4). 75: Other settings require a global communication frequency of 100. @@ -291980,8 +292083,6 @@ 75: 75: 75: There were 4 NOTEs -75: -75: This run will generate roughly 0 Mb of data 75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 75: Using 2 MPI processes @@ -292007,7 +292108,7 @@ 75: Maximum force = 1.8629601e+02 on atom 13 75: Norm of force = 8.7721907e+01 75: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (411 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (342 ms) 75: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -292034,6 +292135,8 @@ 75: 75: 75: +75: This run will generate roughly 0 Mb of data +75: 75: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 75: COM removal frequency is set to (4). 75: Other settings require a global communication frequency of 100. @@ -292043,8 +292146,6 @@ 75: 75: 75: There were 4 NOTEs -75: -75: This run will generate roughly 0 Mb of data 75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 75: Using 2 MPI processes @@ -292073,7 +292174,7 @@ 75: Maximum force = 4.2726111e+02 on atom 13 75: Norm of force = 1.8452509e+02 75: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (387 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (300 ms) 75: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -292086,8 +292187,8 @@ 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: -75: Generating 1-4 interactions: fudge = 1 75: Generated 20503 of the 20503 non-bonded parameter combinations +75: Generating 1-4 interactions: fudge = 1 75: 75: Generated 17396 of the 20503 1-4 parameter combinations 75: @@ -292103,6 +292204,8 @@ 75: 75: 75: +75: This run will generate roughly 0 Mb of data +75: 75: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 75: COM removal frequency is set to (4). 75: Other settings require a global communication frequency of 100. @@ -292112,8 +292215,6 @@ 75: 75: 75: There were 4 NOTEs -75: -75: This run will generate roughly 0 Mb of data 75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 75: Using 2 MPI processes @@ -292139,7 +292240,7 @@ 75: Maximum force = 9.9988643e+03 on atom 9 75: Norm of force = 4.6166993e+03 75: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (52 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (97 ms) 75: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -292152,8 +292253,8 @@ 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: -75: Generating 1-4 interactions: fudge = 1 75: Generated 20503 of the 20503 non-bonded parameter combinations +75: Generating 1-4 interactions: fudge = 1 75: 75: Generated 17396 of the 20503 1-4 parameter combinations 75: @@ -292212,7 +292313,7 @@ 75: Maximum force = 7.4208867e+03 on atom 9 75: Norm of force = 3.5692995e+03 75: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (218 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (69 ms) 75: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -292225,8 +292326,8 @@ 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: -75: Generating 1-4 interactions: fudge = 0.5 75: Generated 2145 of the 2145 non-bonded parameter combinations +75: Generating 1-4 interactions: fudge = 0.5 75: 75: Generated 2145 of the 2145 1-4 parameter combinations 75: @@ -292294,7 +292395,7 @@ 75: Maximum force = 4.5703549e+02 on atom 17 75: Norm of force = 1.8327631e+02 75: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (10 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (15 ms) 75: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -292307,8 +292408,8 @@ 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: -75: Generating 1-4 interactions: fudge = 0.5 75: Generated 2145 of the 2145 non-bonded parameter combinations +75: Generating 1-4 interactions: fudge = 0.5 75: 75: Generated 2145 of the 2145 1-4 parameter combinations 75: @@ -292316,6 +292417,16 @@ 75: 75: turning all bonds into constraints... 75: +75: Cleaning up constraints and constant bonded interactions with virtual sites +75: +75: Removed 18 Angles with virtual sites, 21 left +75: +75: Removed 10 Proper Dih.s with virtual sites, 44 left +75: +75: Converted 15 Constraints with virtual sites to connections, 7 left +75: +75: This run will generate roughly 0 Mb of data +75: 75: NOTE 3 [file unknown]: 75: You are using constraints on all bonds, whereas the forcefield has been 75: parametrized only with constraints involving hydrogen atoms. We suggest @@ -292325,14 +292436,6 @@ 75: NOTE 4 [file unknown]: 75: For accurate cg with LINCS constraints, lincs-order should be 8 or more. 75: -75: -75: Cleaning up constraints and constant bonded interactions with virtual sites -75: -75: Removed 18 Angles with virtual sites, 21 left -75: -75: Removed 10 Proper Dih.s with virtual sites, 44 left -75: -75: Converted 15 Constraints with virtual sites to connections, 7 left 75: Number of degrees of freedom in T-Coupling group System is 23.00 75: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 75: @@ -292351,8 +292454,6 @@ 75: 75: 75: There were 6 NOTEs -75: -75: This run will generate roughly 0 Mb of data 75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 75: Update groups can not be used for this system because an incompatible virtual site type is used @@ -292383,8 +292484,8 @@ 75: Maximum force = 2.1831662e+02 on atom 17 75: Norm of force = 7.9213110e+01 75: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (10 ms) -75: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (1090 ms total) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (18 ms) +75: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (845 ms total) 75: 75: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 75: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -292402,9 +292503,9 @@ 75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' -75: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: This run will generate roughly 0 Mb of data +75: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 75: COM removal frequency is set to (4). @@ -292455,8 +292556,6 @@ 75: Excluding 1 bonded neighbours molecule type 'Argon' 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: -75: This run will generate roughly 0 Mb of data -75: 75: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 75: COM removal frequency is set to (4). 75: Other settings require a global communication frequency of 100. @@ -292466,6 +292565,8 @@ 75: 75: 75: There were 3 NOTEs +75: +75: This run will generate roughly 0 Mb of data 75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 75: Using 2 MPI processes @@ -292491,7 +292592,7 @@ 75: Maximum force = 2.5781672e+00 on atom 3 75: Norm of force = 1.0525324e+00 75: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (8 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (7 ms) 75: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -292513,8 +292614,6 @@ 75: Excluding 1 bonded neighbours molecule type 'Argon' 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: -75: This run will generate roughly 0 Mb of data -75: 75: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 75: COM removal frequency is set to (4). 75: Other settings require a global communication frequency of 100. @@ -292526,7 +292625,9 @@ 75: There were 3 NOTEs 75: 75: There was 1 WARNING -75: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (4 ms) +75: +75: This run will generate roughly 0 Mb of data +75: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (3 ms) 75: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -292590,7 +292691,7 @@ 75: Maximum force = 9.9704229e+03 on atom 9 75: Norm of force = 4.6227558e+03 75: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (82 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (69 ms) 75: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -292618,8 +292719,6 @@ 75: 75: 75: -75: This run will generate roughly 0 Mb of data -75: 75: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 75: COM removal frequency is set to (4). 75: Other settings require a global communication frequency of 100. @@ -292631,6 +292730,8 @@ 75: There were 4 NOTEs 75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +75: +75: This run will generate roughly 0 Mb of data 75: Using 2 MPI processes 75: Using 2 OpenMP threads per MPI process 75: @@ -292657,7 +292758,7 @@ 75: Maximum force = 7.5018237e+03 on atom 9 75: Norm of force = 3.6139019e+03 75: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (115 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (63 ms) 75: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -292702,13 +292803,13 @@ 75: There was 1 WARNING 75: 75: This run will generate roughly 0 Mb of data -75: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (84 ms) -75: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (302 ms total) +75: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (57 ms) +75: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (209 ms total) 75: 75: [----------] Global test environment tear-down -75: [==========] 12 tests from 2 test suites ran. (1471 ms total) +75: [==========] 12 tests from 2 test suites ran. (1219 ms total) 75: [ PASSED ] 12 tests. -75/96 Test #75: Minimize2RankTests ........................... Passed 2.10 sec +75/96 Test #75: Minimize2RankTests ........................... Passed 1.57 sec test 76 Start 76: MdrunNonIntegratorTests @@ -292729,9 +292830,9 @@ 76: 76: Coulomb LJ comb. SIMD Mcycles Mcycles/it. pairs/cycle 76: total useful -76: Ewald all geom. 4xM 10.661 10.6613 0.1117 0.0591 -76: [ OK ] NonbondedBenchTest.BasicEndToEndTest (16 ms) -76: [----------] 1 test from NonbondedBenchTest (16 ms total) +76: Ewald all geom. 4xM 19.808 19.8078 0.0601 0.0318 +76: [ OK ] NonbondedBenchTest.BasicEndToEndTest (27 ms) +76: [----------] 1 test from NonbondedBenchTest (27 ms total) 76: 76: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 @@ -292785,9 +292886,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.015 0.008 198.3 +76: Time: 0.049 0.025 199.4 76: (ns/day) (hour/ns) -76: Performance: 195.748 0.123 +76: Performance: 59.293 0.405 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -292804,18 +292905,18 @@ 76: trr version: GMX_trn_file (single precision) 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 26 % of the run time was spent in pair search, +76: NOTE: 27 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.004 0.002 197.7 +76: Time: 0.002 0.001 193.0 76: (ns/day) (hour/ns) -76: Performance: 645.968 0.037 +76: Performance: 1574.794 0.015 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (25 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (38 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_input.mdp]: @@ -292867,9 +292968,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.013 0.007 199.1 +76: Time: 0.020 0.010 199.0 76: (ns/day) (hour/ns) -76: Performance: 218.036 0.110 +76: Performance: 144.128 0.167 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -292885,18 +292986,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 11 % of the run time was spent in pair search, +76: NOTE: 34 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 196.7 +76: Time: 0.002 0.001 193.9 76: (ns/day) (hour/ns) -76: Performance: 1797.139 0.013 +76: Performance: 1527.546 0.016 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (16 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (22 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_input.mdp]: @@ -292941,10 +293042,13 @@ 76: 76: Writing final coordinates. 76: +76: NOTE: 17 % of the run time was spent in pair search, +76: you might want to increase nstlist (this has no effect on accuracy) +76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.012 0.006 199.1 +76: Time: 0.036 0.018 199.2 76: (ns/day) (hour/ns) -76: Performance: 238.598 0.101 +76: Performance: 82.076 0.292 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Changing nstlist from 8 to 100, rlist from 0.712 to 0.744 @@ -292961,18 +293065,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 24 % of the run time was spent in pair search, +76: NOTE: 22 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.000 193.1 +76: Time: 0.001 0.001 192.9 76: (ns/day) (hour/ns) -76: Performance: 3667.020 0.007 +76: Performance: 2142.815 0.011 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (13 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (30 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_input.mdp]: @@ -293020,9 +293124,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.018 0.009 199.2 +76: Time: 0.017 0.009 198.4 76: (ns/day) (hour/ns) -76: Performance: 160.532 0.150 +76: Performance: 170.399 0.141 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -293039,15 +293143,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: +76: NOTE: 22 % of the run time was spent in pair search, +76: you might want to increase nstlist (this has no effect on accuracy) +76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 197.1 +76: Time: 0.001 0.001 192.0 76: (ns/day) (hour/ns) -76: Performance: 1418.838 0.017 +76: Performance: 1995.657 0.012 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (17 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (23 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_input.mdp]: @@ -293108,9 +293215,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.008 0.004 198.0 +76: Time: 0.018 0.009 198.2 76: (ns/day) (hour/ns) -76: Performance: 344.629 0.070 +76: Performance: 158.142 0.152 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -293126,18 +293233,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 24 % of the run time was spent in pair search, +76: NOTE: 23 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.000 192.9 +76: Time: 0.001 0.001 192.2 76: (ns/day) (hour/ns) -76: Performance: 3510.310 0.007 +76: Performance: 2128.747 0.011 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (238 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (351 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]: @@ -293198,9 +293305,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.014 0.007 199.3 +76: Time: 0.022 0.011 199.1 76: (ns/day) (hour/ns) -76: Performance: 212.757 0.113 +76: Performance: 131.910 0.182 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -293216,18 +293323,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 24 % of the run time was spent in pair search, +76: NOTE: 28 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.000 192.7 +76: Time: 0.001 0.001 192.0 76: (ns/day) (hour/ns) -76: Performance: 3756.460 0.006 +76: Performance: 2077.071 0.012 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (221 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (318 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_input.mdp]: @@ -293282,9 +293389,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 2.001 1.001 200.0 +76: Time: 0.027 0.014 198.8 76: (ns/day) (hour/ns) -76: Performance: 1.468 16.352 +76: Performance: 108.147 0.222 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Changing nstlist from 8 to 100, rlist from 0.735 to 0.831 @@ -293301,18 +293408,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 28 % of the run time was spent in pair search, +76: NOTE: 25 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 193.4 +76: Time: 0.001 0.001 191.7 76: (ns/day) (hour/ns) -76: Performance: 2074.973 0.012 +76: Performance: 1998.246 0.012 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (1223 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (314 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_input.mdp]: @@ -293369,9 +293476,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.298 0.149 199.9 +76: Time: 0.034 0.017 199.1 76: (ns/day) (hour/ns) -76: Performance: 9.858 2.435 +76: Performance: 85.936 0.279 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -293388,18 +293495,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 25 % of the run time was spent in pair search, +76: NOTE: 23 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 193.2 +76: Time: 0.001 0.001 190.9 76: (ns/day) (hour/ns) -76: Performance: 2264.092 0.011 +76: Performance: 1966.984 0.012 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (400 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (331 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: @@ -293485,9 +293592,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.013 0.006 197.5 +76: Time: 0.032 0.016 198.8 76: (ns/day) (hour/ns) -76: Performance: 226.260 0.106 +76: Performance: 91.601 0.262 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -293505,18 +293612,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 22 % of the run time was spent in pair search, +76: NOTE: 23 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 194.5 +76: Time: 0.002 0.001 194.4 76: (ns/day) (hour/ns) -76: Performance: 1511.431 0.016 +76: Performance: 1168.550 0.021 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (23 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (39 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]: @@ -293602,9 +293709,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.014 0.007 197.7 +76: Time: 0.031 0.016 198.3 76: (ns/day) (hour/ns) -76: Performance: 214.408 0.112 +76: Performance: 93.366 0.257 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -293622,18 +293729,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 22 % of the run time was spent in pair search, +76: NOTE: 26 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 194.4 +76: Time: 0.002 0.001 193.8 76: (ns/day) (hour/ns) -76: Performance: 1661.433 0.014 +76: Performance: 1393.799 0.017 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (22 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (40 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_input.mdp]: @@ -293712,9 +293819,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.014 0.007 198.0 +76: Time: 0.021 0.011 198.2 76: (ns/day) (hour/ns) -76: Performance: 205.833 0.117 +76: Performance: 139.585 0.172 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Changing nstlist from 8 to 80, rlist from 0.748 to 0.865 @@ -293733,18 +293840,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 23 % of the run time was spent in pair search, +76: NOTE: 24 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 193.2 +76: Time: 0.003 0.001 194.0 76: (ns/day) (hour/ns) -76: Performance: 1608.090 0.015 +76: Performance: 1125.634 0.021 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (138 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (130 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_input.mdp]: @@ -293825,9 +293932,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.932 0.466 200.0 +76: Time: 0.021 0.011 198.4 76: (ns/day) (hour/ns) -76: Performance: 3.153 7.613 +76: Performance: 137.682 0.174 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Changing nstlist from 8 to 25, rlist from 0.729 to 0.81 @@ -293846,19 +293953,19 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 23 % of the run time was spent in pair search, +76: NOTE: 22 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 194.0 +76: Time: 0.003 0.001 194.0 76: (ns/day) (hour/ns) -76: Performance: 1470.309 0.016 +76: Performance: 1102.468 0.022 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (555 ms) -76: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (2897 ms total) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (64 ms) +76: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (1705 ms total) 76: 76: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 @@ -293928,9 +294035,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.101 0.050 199.7 +76: Time: 0.024 0.012 198.1 76: (ns/day) (hour/ns) -76: Performance: 29.121 0.824 +76: Performance: 119.156 0.201 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -293946,18 +294053,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 20 % of the run time was spent in pair search, +76: NOTE: 19 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 184.6 +76: Time: 0.003 0.002 157.0 76: (ns/day) (hour/ns) -76: Performance: 1320.316 0.018 +76: Performance: 870.140 0.028 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (104 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (37 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_input.mdp]: @@ -294025,9 +294132,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.079 0.040 199.6 +76: Time: 0.240 0.120 199.8 76: (ns/day) (hour/ns) -76: Performance: 37.165 0.646 +76: Performance: 12.218 1.964 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -294043,15 +294150,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: +76: NOTE: 18 % of the run time was spent in pair search, +76: you might want to increase nstlist (this has no effect on accuracy) +76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.003 68.6 +76: Time: 0.003 0.002 158.9 76: (ns/day) (hour/ns) -76: Performance: 508.216 0.047 +76: Performance: 867.445 0.028 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (64 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (148 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_input.mdp]: @@ -294119,9 +294229,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.218 0.109 199.8 +76: Time: 0.027 0.014 198.2 76: (ns/day) (hour/ns) -76: Performance: 13.451 1.784 +76: Performance: 106.605 0.225 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -294137,18 +294247,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 24 % of the run time was spent in pair search, +76: NOTE: 18 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 183.9 +76: Time: 0.003 0.002 156.6 76: (ns/day) (hour/ns) -76: Performance: 1332.597 0.018 +76: Performance: 836.015 0.029 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (128 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (38 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_input.mdp]: @@ -294216,9 +294326,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.254 0.127 199.8 +76: Time: 0.026 0.013 198.2 76: (ns/day) (hour/ns) -76: Performance: 11.532 2.081 +76: Performance: 111.639 0.215 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -294234,18 +294344,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 12 % of the run time was spent in pair search, +76: NOTE: 17 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.005 0.003 182.8 +76: Time: 0.003 0.002 150.6 76: (ns/day) (hour/ns) -76: Performance: 529.579 0.045 +76: Performance: 795.428 0.030 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (147 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (38 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_input.mdp]: @@ -294313,9 +294423,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.172 0.086 199.8 +76: Time: 0.025 0.013 198.2 76: (ns/day) (hour/ns) -76: Performance: 17.052 1.407 +76: Performance: 114.990 0.209 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -294331,18 +294441,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 26 % of the run time was spent in pair search, +76: NOTE: 18 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 187.5 +76: Time: 0.002 0.001 178.1 76: (ns/day) (hour/ns) -76: Performance: 1519.633 0.016 +76: Performance: 1085.185 0.022 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (101 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (36 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_input.mdp]: @@ -294410,9 +294520,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.013 0.007 198.1 +76: Time: 0.031 0.016 198.4 76: (ns/day) (hour/ns) -76: Performance: 220.399 0.109 +76: Performance: 93.824 0.256 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -294428,18 +294538,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 24 % of the run time was spent in pair search, +76: NOTE: 18 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 188.0 +76: Time: 0.002 0.001 175.1 76: (ns/day) (hour/ns) -76: Performance: 1560.434 0.015 +76: Performance: 1163.254 0.021 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (23 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (41 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_input.mdp]: @@ -294507,9 +294617,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.017 0.008 198.4 +76: Time: 0.048 0.024 199.3 76: (ns/day) (hour/ns) -76: Performance: 175.896 0.136 +76: Performance: 60.422 0.397 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -294525,18 +294635,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 27 % of the run time was spent in pair search, +76: NOTE: 16 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 187.7 +76: Time: 0.003 0.002 155.9 76: (ns/day) (hour/ns) -76: Performance: 1515.148 0.016 +76: Performance: 911.735 0.026 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (23 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (44 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_input.mdp]: @@ -294604,9 +294714,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.013 0.007 198.0 +76: Time: 0.025 0.013 198.1 76: (ns/day) (hour/ns) -76: Performance: 224.283 0.107 +76: Performance: 115.265 0.208 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -294622,18 +294732,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 18 % of the run time was spent in pair search, +76: NOTE: 20 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 139.3 +76: Time: 0.002 0.001 177.6 76: (ns/day) (hour/ns) -76: Performance: 1190.683 0.020 +76: Performance: 1489.145 0.016 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (21 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (33 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_input.mdp]: @@ -294701,9 +294811,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.894 0.447 200.0 +76: Time: 0.030 0.015 198.4 76: (ns/day) (hour/ns) -76: Performance: 3.286 7.303 +76: Performance: 95.874 0.250 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -294719,18 +294829,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 27 % of the run time was spent in pair search, +76: NOTE: 15 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 187.3 +76: Time: 0.003 0.002 156.8 76: (ns/day) (hour/ns) -76: Performance: 1467.507 0.016 +76: Performance: 890.259 0.027 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (466 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (37 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_input.mdp]: @@ -294798,9 +294908,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.183 0.092 199.8 +76: Time: 0.067 0.034 199.1 76: (ns/day) (hour/ns) -76: Performance: 16.022 1.498 +76: Performance: 43.708 0.549 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -294816,18 +294926,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 25 % of the run time was spent in pair search, +76: NOTE: 16 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 184.8 +76: Time: 0.003 0.002 159.6 76: (ns/day) (hour/ns) -76: Performance: 1522.262 0.016 +76: Performance: 924.320 0.026 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (106 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (59 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_input.mdp]: @@ -294895,9 +295005,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.031 0.015 199.0 +76: Time: 0.025 0.013 198.1 76: (ns/day) (hour/ns) -76: Performance: 95.737 0.251 +76: Performance: 114.932 0.209 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -294913,18 +295023,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 26 % of the run time was spent in pair search, +76: NOTE: 18 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 187.2 +76: Time: 0.002 0.001 181.6 76: (ns/day) (hour/ns) -76: Performance: 1510.320 0.016 +76: Performance: 1099.713 0.022 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (30 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (38 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]: @@ -294992,9 +295102,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.019 0.009 199.3 +76: Time: 0.035 0.018 199.2 76: (ns/day) (hour/ns) -76: Performance: 157.238 0.153 +76: Performance: 83.263 0.288 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -295010,18 +295120,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 25 % of the run time was spent in pair search, +76: NOTE: 19 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 187.8 +76: Time: 0.002 0.001 183.2 76: (ns/day) (hour/ns) -76: Performance: 1530.582 0.016 +76: Performance: 1324.859 0.018 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (23 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (39 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_input.mdp]: @@ -295089,9 +295199,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.024 0.012 199.5 +76: Time: 0.050 0.025 199.5 76: (ns/day) (hour/ns) -76: Performance: 121.607 0.197 +76: Performance: 59.056 0.406 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -295107,18 +295217,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 25 % of the run time was spent in pair search, +76: NOTE: 17 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 187.7 +76: Time: 0.003 0.002 174.2 76: (ns/day) (hour/ns) -76: Performance: 1561.225 0.015 +76: Performance: 967.126 0.025 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (27 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (50 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_input.mdp]: @@ -295186,9 +295296,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.025 0.012 199.0 +76: Time: 0.048 0.024 199.5 76: (ns/day) (hour/ns) -76: Performance: 119.243 0.201 +76: Performance: 61.248 0.392 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -295204,18 +295314,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 24 % of the run time was spent in pair search, +76: NOTE: 14 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 187.4 +76: Time: 0.003 0.002 143.1 76: (ns/day) (hour/ns) -76: Performance: 1450.575 0.017 +76: Performance: 793.482 0.030 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (30 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (53 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_input.mdp]: @@ -295283,9 +295393,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.024 0.012 199.3 +76: Time: 0.038 0.019 199.4 76: (ns/day) (hour/ns) -76: Performance: 120.120 0.200 +76: Performance: 77.939 0.308 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -295305,14 +295415,14 @@ 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 126.0 +76: Time: 0.003 0.001 181.9 76: (ns/day) (hour/ns) -76: Performance: 1031.407 0.023 +76: Performance: 1005.975 0.024 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (28 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (41 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_input.mdp]: @@ -295380,9 +295490,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.027 0.013 199.4 +76: Time: 0.037 0.018 199.3 76: (ns/day) (hour/ns) -76: Performance: 109.207 0.220 +76: Performance: 79.418 0.302 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -295402,14 +295512,14 @@ 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 189.6 +76: Time: 0.003 0.002 179.3 76: (ns/day) (hour/ns) -76: Performance: 1155.400 0.021 +76: Performance: 854.214 0.028 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (33 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (53 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_input.mdp]: @@ -295477,9 +295587,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.178 0.089 199.9 +76: Time: 0.032 0.016 199.1 76: (ns/day) (hour/ns) -76: Performance: 16.483 1.456 +76: Performance: 92.307 0.260 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -295495,18 +295605,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 17 % of the run time was spent in pair search, +76: NOTE: 16 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 130.7 +76: Time: 0.002 0.002 154.2 76: (ns/day) (hour/ns) -76: Performance: 1145.518 0.021 +76: Performance: 907.037 0.026 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (104 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (41 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_input.mdp]: @@ -295574,9 +295684,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.024 0.012 199.4 +76: Time: 0.046 0.023 199.5 76: (ns/day) (hour/ns) -76: Performance: 123.523 0.194 +76: Performance: 64.156 0.374 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -295592,18 +295702,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 12 % of the run time was spent in pair search, +76: NOTE: 17 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 119.2 +76: Time: 0.002 0.001 178.8 76: (ns/day) (hour/ns) -76: Performance: 819.773 0.029 +76: Performance: 1064.741 0.023 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (29 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (46 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_input.mdp]: @@ -295671,9 +295781,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.027 0.014 199.4 +76: Time: 0.032 0.016 199.3 76: (ns/day) (hour/ns) -76: Performance: 107.686 0.223 +76: Performance: 90.608 0.265 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -295689,18 +295799,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 24 % of the run time was spent in pair search, +76: NOTE: 22 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 186.8 +76: Time: 0.002 0.001 176.9 76: (ns/day) (hour/ns) -76: Performance: 1701.351 0.014 +76: Performance: 1148.936 0.021 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (27 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (40 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_input.mdp]: @@ -295768,9 +295878,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.045 0.022 199.6 +76: Time: 0.030 0.015 199.4 76: (ns/day) (hour/ns) -76: Performance: 65.688 0.365 +76: Performance: 96.904 0.248 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -295786,18 +295896,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 20 % of the run time was spent in pair search, +76: NOTE: 43 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 162.3 +76: Time: 0.003 0.002 181.8 76: (ns/day) (hour/ns) -76: Performance: 1304.105 0.018 +76: Performance: 969.714 0.025 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (38 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (35 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_input.mdp]: @@ -295865,9 +295975,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.022 0.011 199.3 +76: Time: 0.030 0.015 199.2 76: (ns/day) (hour/ns) -76: Performance: 134.932 0.178 +76: Performance: 96.572 0.249 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -295883,18 +295993,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 24 % of the run time was spent in pair search, +76: NOTE: 19 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 185.8 +76: Time: 0.002 0.002 157.3 76: (ns/day) (hour/ns) -76: Performance: 1667.730 0.014 +76: Performance: 966.671 0.025 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (25 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (36 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_input.mdp]: @@ -295962,9 +296072,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.022 0.011 199.3 +76: Time: 0.037 0.019 199.3 76: (ns/day) (hour/ns) -76: Performance: 130.394 0.184 +76: Performance: 78.119 0.307 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -295980,18 +296090,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 24 % of the run time was spent in pair search, +76: NOTE: 21 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 185.8 +76: Time: 0.003 0.002 178.5 76: (ns/day) (hour/ns) -76: Performance: 1658.749 0.014 +76: Performance: 977.097 0.025 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (26 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (48 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_input.mdp]: @@ -296054,9 +296164,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.017 0.008 198.7 +76: Time: 0.025 0.013 198.3 76: (ns/day) (hour/ns) -76: Performance: 173.925 0.138 +76: Performance: 115.171 0.208 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -296073,18 +296183,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 16 % of the run time was spent in pair search, +76: NOTE: 22 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 131.3 +76: Time: 0.003 0.001 183.9 76: (ns/day) (hour/ns) -76: Performance: 997.183 0.024 +76: Performance: 1025.228 0.023 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (32 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (48 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_input.mdp]: @@ -296147,9 +296257,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.014 0.008 188.8 +76: Time: 0.036 0.018 198.8 76: (ns/day) (hour/ns) -76: Performance: 194.789 0.123 +76: Performance: 82.108 0.292 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -296170,14 +296280,14 @@ 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 190.3 +76: Time: 0.003 0.001 178.9 76: (ns/day) (hour/ns) -76: Performance: 1174.117 0.020 +76: Performance: 1022.675 0.023 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (31 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (51 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_input.mdp]: @@ -296240,9 +296350,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.988 0.494 200.0 +76: Time: 0.031 0.016 198.6 76: (ns/day) (hour/ns) -76: Performance: 2.973 8.073 +76: Performance: 92.647 0.259 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -296259,18 +296369,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 20 % of the run time was spent in pair search, +76: NOTE: 25 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 181.8 +76: Time: 0.003 0.001 178.8 76: (ns/day) (hour/ns) -76: Performance: 1622.063 0.015 +76: Performance: 999.772 0.024 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (677 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (50 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_input.mdp]: @@ -296333,9 +296443,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.022 0.011 198.2 +76: Time: 0.023 0.012 198.1 76: (ns/day) (hour/ns) -76: Performance: 130.599 0.184 +76: Performance: 125.045 0.192 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -296352,18 +296462,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 26 % of the run time was spent in pair search, +76: NOTE: 19 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 186.1 +76: Time: 0.003 0.001 183.6 76: (ns/day) (hour/ns) -76: Performance: 1479.845 0.016 +76: Performance: 1055.438 0.023 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (267 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (45 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_input.mdp]: @@ -296426,9 +296536,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.088 0.044 199.7 +76: Time: 0.022 0.011 198.2 76: (ns/day) (hour/ns) -76: Performance: 33.415 0.718 +76: Performance: 130.524 0.184 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -296445,18 +296555,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 27 % of the run time was spent in pair search, +76: NOTE: 19 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 189.0 +76: Time: 0.003 0.001 180.4 76: (ns/day) (hour/ns) -76: Performance: 1423.756 0.017 +76: Performance: 1057.250 0.023 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (111 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (45 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_input.mdp]: @@ -296519,9 +296629,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.077 0.038 199.6 +76: Time: 0.028 0.014 198.5 76: (ns/day) (hour/ns) -76: Performance: 38.222 0.628 +76: Performance: 103.303 0.232 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -296538,18 +296648,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 26 % of the run time was spent in pair search, +76: NOTE: 41 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 187.9 +76: Time: 0.004 0.002 187.4 76: (ns/day) (hour/ns) -76: Performance: 1500.023 0.016 +76: Performance: 694.230 0.035 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (118 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (56 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_input.mdp]: @@ -296612,9 +296722,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.103 0.052 199.6 +76: Time: 0.032 0.016 198.7 76: (ns/day) (hour/ns) -76: Performance: 28.350 0.847 +76: Performance: 91.070 0.264 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -296635,14 +296745,14 @@ 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 185.7 +76: Time: 0.003 0.002 179.3 76: (ns/day) (hour/ns) -76: Performance: 1188.157 0.020 +76: Performance: 976.787 0.025 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (105 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (51 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_input.mdp]: @@ -296705,9 +296815,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.018 0.009 197.4 +76: Time: 0.037 0.019 198.9 76: (ns/day) (hour/ns) -76: Performance: 163.195 0.147 +76: Performance: 77.974 0.308 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -296724,18 +296834,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 22 % of the run time was spent in pair search, +76: NOTE: 37 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 180.3 +76: Time: 0.003 0.001 184.6 76: (ns/day) (hour/ns) -76: Performance: 1125.017 0.021 +76: Performance: 1050.579 0.023 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (38 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (52 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_input.mdp]: @@ -296798,9 +296908,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 3.482 1.741 200.0 +76: Time: 0.024 0.012 198.2 76: (ns/day) (hour/ns) -76: Performance: 0.844 28.447 +76: Performance: 122.484 0.196 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -296817,15 +296927,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: +76: NOTE: 18 % of the run time was spent in pair search, +76: you might want to increase nstlist (this has no effect on accuracy) +76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.112 2.0 +76: Time: 0.003 0.001 179.5 76: (ns/day) (hour/ns) -76: Performance: 13.125 1.829 +76: Performance: 1048.612 0.023 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (2200 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (38 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_input.mdp]: @@ -296888,9 +297001,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 2.885 1.443 200.0 +76: Time: 0.024 0.012 198.2 76: (ns/day) (hour/ns) -76: Performance: 1.018 23.575 +76: Performance: 122.028 0.197 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -296907,15 +297020,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: +76: NOTE: 18 % of the run time was spent in pair search, +76: you might want to increase nstlist (this has no effect on accuracy) +76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.107 1.4 +76: Time: 0.003 0.001 179.2 76: (ns/day) (hour/ns) -76: Performance: 13.695 1.752 +76: Performance: 991.405 0.024 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (1871 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (47 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_input.mdp]: @@ -296978,9 +297094,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 3.493 1.747 200.0 +76: Time: 0.024 0.012 198.3 76: (ns/day) (hour/ns) -76: Performance: 0.841 28.541 +76: Performance: 120.282 0.200 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -296997,24 +297113,24 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 25 % of the run time was spent in pair search, +76: NOTE: 16 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 181.3 +76: Time: 0.003 0.002 180.6 76: (ns/day) (hour/ns) -76: Performance: 1390.653 0.017 +76: Performance: 890.002 0.027 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (2081 ms) -76: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (9149 ms total) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (46 ms) +76: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (1578 ms total) 76: 76: [----------] Global test environment tear-down -76: [==========] 46 tests from 3 test suites ran. (12143 ms total) +76: [==========] 46 tests from 3 test suites ran. (3427 ms total) 76: [ PASSED ] 46 tests. -76/96 Test #76: MdrunNonIntegratorTests ...................... Passed 12.36 sec +76/96 Test #76: MdrunNonIntegratorTests ...................... Passed 3.66 sec test 77 Start 77: MdrunTpiTests @@ -297052,7 +297168,7 @@ 77: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 77: 77: This run will generate roughly 0 Mb of data -77: [ OK ] Simple/TpiTest.ReproducesOutput/0 (396 ms) +77: [ OK ] Simple/TpiTest.ReproducesOutput/0 (360 ms) 77: [ RUN ] Simple/TpiTest.ReproducesOutput/1 77: Generating 1-4 interactions: fudge = 0.5 77: Number of degrees of freedom in T-Coupling group System is 1308.00 @@ -297081,7 +297197,7 @@ 77: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 77: 77: This run will generate roughly 0 Mb of data -77: [ OK ] Simple/TpiTest.ReproducesOutput/1 (351 ms) +77: [ OK ] Simple/TpiTest.ReproducesOutput/1 (320 ms) 77: [ RUN ] Simple/TpiTest.ReproducesOutput/2 77: Generating 1-4 interactions: fudge = 0.5 77: Number of degrees of freedom in T-Coupling group System is 1308.00 @@ -297110,13 +297226,13 @@ 77: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 77: 77: This run will generate roughly 0 Mb of data -77: [ OK ] Simple/TpiTest.ReproducesOutput/2 (242 ms) -77: [----------] 3 tests from Simple/TpiTest (990 ms total) +77: [ OK ] Simple/TpiTest.ReproducesOutput/2 (316 ms) +77: [----------] 3 tests from Simple/TpiTest (998 ms total) 77: 77: [----------] Global test environment tear-down -77: [==========] 3 tests from 1 test suite ran. (1017 ms total) +77: [==========] 3 tests from 1 test suite ran. (1077 ms total) 77: [ PASSED ] 3 tests. -77/96 Test #77: MdrunTpiTests ................................ Passed 1.35 sec +77/96 Test #77: MdrunTpiTests ................................ Passed 1.32 sec test 78 Start 78: MdrunMpiTests @@ -297132,12 +297248,12 @@ 78: For a correct single-point energy evaluation with nsteps = 0, use 78: continuation = yes to avoid constraining the input coordinates. 78: -78: Setting the LD random seed to -277676555 +78: Generating 1-4 interactions: fudge = 0.5 +78: Setting the LD random seed to 2109341423 78: 78: Generated 10 of the 10 non-bonded parameter combinations 78: 78: Generated 10 of the 10 1-4 parameter combinations -78: Generating 1-4 interactions: fudge = 0.5 78: 78: Excluding 2 bonded neighbours molecule type 'SOL' 78: @@ -297175,28 +297291,28 @@ 78: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 78: Reading frame 0 time 0.000 Last frame 0 time 0.000 78: -78: NOTE: 20 % of the run time was spent in domain decomposition, -78: 14 % of the run time was spent in pair search, +78: NOTE: 74 % of the run time was spent in domain decomposition, +78: 1 % of the run time was spent in pair search, 78: you might want to increase nstlist (this has no effect on accuracy) 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.001 0.000 377.1 +78: Time: 0.029 0.007 397.1 78: (ns/day) (hour/ns) -78: Performance: 217.259 0.110 +78: Performance: 11.758 2.041 78: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.OneQuantumMol (9 ms) +78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.OneQuantumMol (26 ms) 78: [ RUN ] MimicTest.AllQuantumMol 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: 78: For a correct single-point energy evaluation with nsteps = 0, use 78: continuation = yes to avoid constraining the input coordinates. 78: -78: Setting the LD random seed to -10813961 +78: Setting the LD random seed to -402953857 78: 78: Generated 10 of the 10 non-bonded parameter combinations +78: Generating 1-4 interactions: fudge = 0.5 78: 78: Generated 10 of the 10 1-4 parameter combinations -78: Generating 1-4 interactions: fudge = 0.5 78: 78: Excluding 2 bonded neighbours molecule type 'SOL' 78: @@ -297234,31 +297350,28 @@ 78: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 78: Reading frame 0 time 0.000 Last frame 0 time 0.000 78: -78: NOTE: 22 % of the run time was spent in domain decomposition, -78: 14 % of the run time was spent in pair search, +78: NOTE: 62 % of the run time was spent in domain decomposition, +78: 1 % of the run time was spent in pair search, 78: you might want to increase nstlist (this has no effect on accuracy) 78: -78: NOTE: 5 % of the run time was spent communicating energies, -78: you might want to increase some nst* mdp options -78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.001 0.000 379.5 +78: Time: 0.031 0.008 395.9 78: (ns/day) (hour/ns) -78: Performance: 242.806 0.099 +78: Performance: 11.046 2.173 78: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.AllQuantumMol (6 ms) +78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.AllQuantumMol (25 ms) 78: [ RUN ] MimicTest.TwoQuantumMol 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: 78: For a correct single-point energy evaluation with nsteps = 0, use 78: continuation = yes to avoid constraining the input coordinates. 78: -78: Setting the LD random seed to -335577657 +78: Setting the LD random seed to 2135916540 78: 78: Generated 10 of the 10 non-bonded parameter combinations +78: Generating 1-4 interactions: fudge = 0.5 78: 78: Generated 10 of the 10 1-4 parameter combinations -78: Generating 1-4 interactions: fudge = 0.5 78: 78: Excluding 2 bonded neighbours molecule type 'SOL' 78: @@ -297277,9 +297390,9 @@ 78: 78: 78: -78: There were 3 NOTEs -78: 78: This run will generate roughly 0 Mb of data +78: +78: There were 3 NOTEs 78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used @@ -297296,23 +297409,26 @@ 78: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 78: Reading frame 0 time 0.000 Last frame 0 time 0.000 78: -78: NOTE: 23 % of the run time was spent in domain decomposition, -78: 14 % of the run time was spent in pair search, +78: NOTE: 55 % of the run time was spent in domain decomposition, +78: 19 % of the run time was spent in pair search, 78: you might want to increase nstlist (this has no effect on accuracy) 78: +78: NOTE: 19 % of the run time was spent communicating energies, +78: you might want to increase some nst* mdp options +78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.001 0.000 378.5 +78: Time: 0.022 0.006 396.9 78: (ns/day) (hour/ns) -78: Performance: 248.296 0.097 +78: Performance: 15.569 1.542 78: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.TwoQuantumMol (6 ms) +78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.TwoQuantumMol (23 ms) 78: [ RUN ] MimicTest.BondCuts 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: 78: For a correct single-point energy evaluation with nsteps = 0, use 78: continuation = yes to avoid constraining the input coordinates. 78: -78: Setting the LD random seed to -1175060581 +78: Setting the LD random seed to -1418002566 78: 78: Generated 2211 of the 2211 non-bonded parameter combinations 78: Generating 1-4 interactions: fudge = 0.5 @@ -297344,9 +297460,9 @@ 78: 78: 78: -78: There were 3 NOTEs -78: 78: This run will generate roughly 0 Mb of data +78: +78: There were 3 NOTEs 78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used @@ -297363,29 +297479,34 @@ 78: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 78: Reading frame 0 time 0.000 Last frame 0 time 0.000 78: -78: NOTE: 18 % of the run time was spent in domain decomposition, -78: 15 % of the run time was spent in pair search, +78: NOTE: 54 % of the run time was spent in domain decomposition, +78: 2 % of the run time was spent in pair search, 78: you might want to increase nstlist (this has no effect on accuracy) 78: +78: NOTE: 19 % of the run time was spent communicating energies, +78: you might want to increase some nst* mdp options +78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.002 0.000 383.9 +78: Time: 0.023 0.006 397.2 78: (ns/day) (hour/ns) -78: Performance: 220.431 0.109 +78: Performance: 15.136 1.586 78: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.BondCuts (14 ms) -78: [----------] 4 tests from MimicTest (36 ms total) +78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.BondCuts (30 ms) +78: [----------] 4 tests from MimicTest (106 ms total) 78: 78: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest -78: Setting the LD random seed to -1363159203 +78: Setting the LD random seed to -1079126565 78: 78: Generated 3 of the 3 non-bonded parameter combinations 78: 78: Generated 3 of the 3 1-4 parameter combinations +78: Generating 1-4 interactions: fudge = 0.5 78: 78: Excluding 2 bonded neighbours molecule type 'SOL' -78: Generating 1-4 interactions: fudge = 0.5 78: 78: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/spc2_and_vacuum.gro', all velocities are zero +78: +78: This run will generate roughly 0 Mb of data 78: Number of degrees of freedom in T-Coupling group rest is 9.00 78: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 78: @@ -297395,14 +297516,12 @@ 78: 78: 78: There was 1 NOTE -78: -78: This run will generate roughly 0 Mb of data -78: Generating 1-4 interactions: fudge = 0.5 -78: Setting the LD random seed to -33718818 +78: Setting the LD random seed to -206574901 78: 78: Generated 3 of the 3 non-bonded parameter combinations 78: 78: Generated 3 of the 3 1-4 parameter combinations +78: Generating 1-4 interactions: fudge = 0.5 78: 78: Excluding 2 bonded neighbours molecule type 'SOL' 78: @@ -297418,12 +297537,12 @@ 78: Note that mdrun will redetermine rlist based on the actual pair-list setup 78: 78: This run will generate roughly 0 Mb of data -78: Generating 1-4 interactions: fudge = 0.5 -78: Setting the LD random seed to -84151361 +78: Setting the LD random seed to -38823937 78: 78: Generated 3 of the 3 non-bonded parameter combinations 78: 78: Generated 3 of the 3 1-4 parameter combinations +78: Generating 1-4 interactions: fudge = 0.5 78: 78: Excluding 2 bonded neighbours molecule type 'SOL' 78: @@ -297437,8 +297556,6 @@ 78: 78: Estimate for the relative computational load of the PME mesh part: 1.00 78: -78: This run will generate roughly 0 Mb of data -78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_input.mdp]: 78: NVE simulation with an initial temperature of zero: will use a Verlet 78: buffer of 10%. Check your energy drift! @@ -297451,13 +297568,15 @@ 78: 78: 78: +78: This run will generate roughly 0 Mb of data +78: 78: There were 2 NOTEs -78: Generating 1-4 interactions: fudge = 0.5 -78: Setting the LD random seed to 1207692723 +78: Setting the LD random seed to 2073583259 78: 78: Generated 3 of the 3 non-bonded parameter combinations 78: 78: Generated 3 of the 3 1-4 parameter combinations +78: Generating 1-4 interactions: fudge = 0.5 78: 78: Excluding 2 bonded neighbours molecule type 'SOL' 78: @@ -297508,19 +297627,19 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 2.5%. -78: The balanceable part of the MD step is 52%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 1.3%. +78: Average load imbalance: 1.7%. +78: The balanceable part of the MD step is 49%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.8%. 78: 78: 78: NOTE: 50 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 3.697 0.925 399.9 +78: Time: 1.293 0.324 399.1 78: (ns/day) (hour/ns) -78: Performance: 1.963 12.229 -78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (928 ms) +78: Performance: 5.599 4.286 +78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (333 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (0 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme2 @@ -297543,14 +297662,14 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 50 % of the run time was spent communicating energies, +78: NOTE: 49 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 2.596 0.649 400.0 +78: Time: 0.148 0.037 399.0 78: (ns/day) (hour/ns) -78: Performance: 2.796 8.584 -78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (707 ms) +78: Performance: 48.962 0.490 +78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (45 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (0 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 @@ -297575,19 +297694,19 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 1.8%. -78: The balanceable part of the MD step is 10%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.2%. +78: Average load imbalance: 3.1%. +78: The balanceable part of the MD step is 9%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.3%. 78: 78: -78: NOTE: 50 % of the run time was spent communicating energies, +78: NOTE: 41 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 2.324 0.581 400.0 +78: Time: 0.153 0.038 399.2 78: (ns/day) (hour/ns) -78: Performance: 3.122 7.687 -78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (823 ms) +78: Performance: 47.390 0.506 +78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (204 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -297606,10 +297725,10 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 2.749 0.687 399.9 +78: Time: 0.111 0.028 397.8 78: (ns/day) (hour/ns) -78: Performance: 2.640 9.092 -78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (987 ms) +78: Performance: 64.985 0.369 +78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (120 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 @@ -297630,14 +297749,14 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 49 % of the run time was spent communicating energies, +78: NOTE: 28 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 1.128 0.282 399.9 +78: Time: 0.061 0.015 397.5 78: (ns/day) (hour/ns) -78: Performance: 6.434 3.730 -78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (295 ms) +78: Performance: 118.650 0.202 +78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (34 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -297657,16 +297776,16 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 4.386 1.097 399.9 +78: Time: 0.068 0.017 395.5 78: (ns/day) (hour/ns) -78: Performance: 1.654 14.506 -78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (1317 ms) +78: Performance: 105.877 0.227 +78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (36 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) -78: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (5061 ms total) +78: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (775 ms total) 78: 78: [----------] Global test environment tear-down -78: [==========] 16 tests from 2 test suites ran. (5766 ms total) +78: [==========] 16 tests from 2 test suites ran. (1044 ms total) 78: [ PASSED ] 10 tests. 78: [ SKIPPED ] 6 tests, listed below: 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 @@ -297675,7 +297794,7 @@ 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 -78/96 Test #78: MdrunMpiTests ................................ Passed 6.36 sec +78/96 Test #78: MdrunMpiTests ................................ Passed 1.38 sec test 79 Start 79: MdrunMultiSimTests @@ -297687,34 +297806,21 @@ 79: [----------] 4 tests from InNvt/MultiSimTest 79: [ RUN ] InNvt/MultiSimTest.ExitsNormally/0 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: -79: You have set rlist larger than the interaction cut-off, but you also have -79: verlet-buffer-tolerance > 0. Will set rlist using -79: verlet-buffer-tolerance. -79: -79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: -79: You have set rlist larger than the interaction cut-off, but you also have -79: verlet-buffer-tolerance > 0. Will set rlist using -79: verlet-buffer-tolerance. -79: -79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: -79: Setting the LD random seed to 1607917558 -79: Setting the LD random seed to -1705989 -79: Generating 1-4 interactions: fudge = 0.5 79: Generating 1-4 interactions: fudge = 0.5 79: Generating 1-4 interactions: fudge = 0.5 +79: Setting the LD random seed to 1933568686 +79: Setting the LD random seed to 2129657031 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: @@ -297723,31 +297829,44 @@ 79: Generated 3 of the 3 non-bonded parameter combinations 79: 79: Generated 3 of the 3 1-4 parameter combinations -79: Generating 1-4 interactions: fudge = 0.5 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Setting gen_seed to -555754021 +79: Setting gen_seed to -158426179 79: 79: Velocities were taken from a Maxwell distribution at 298 K 79: -79: Setting gen_seed to -231883777 +79: Setting gen_seed to -33955906 79: -79: Velocities were taken from a Maxwell distribution at 268 K -79: Setting the LD random seed to -1352667329 +79: Velocities were taken from a Maxwell distribution at 288 K 79: -79: Generated 3 of the 3 non-bonded parameter combinations +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: -79: Generated 3 of the 3 1-4 parameter combinations +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: -79: Excluding 2 bonded neighbours molecule type 'SOL' +79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: -79: Setting gen_seed to -688128133 +79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: -79: Velocities were taken from a Maxwell distribution at 278 K -79: Setting the LD random seed to 536739327 +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: Setting the LD random seed to -33637891 +79: +79: This run will generate roughly 0 Mb of data +79: +79: This run will generate roughly 0 Mb of data +79: Setting the LD random seed to 2097051593 +79: +79: Generated 3 of the 3 non-bonded parameter combinations +79: +79: Generated 3 of the 3 1-4 parameter combinations 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: @@ -297755,17 +297874,15 @@ 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Setting gen_seed to -1388487435 +79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Velocities were taken from a Maxwell distribution at 288 K +79: Setting gen_seed to -34687171 79: -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +79: Velocities were taken from a Maxwell distribution at 278 K 79: -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -79: Number of degrees of freedom in T-Coupling group System is 9.00 -79: Number of degrees of freedom in T-Coupling group System is 9.00 -79: Number of degrees of freedom in T-Coupling group System is 9.00 -79: Number of degrees of freedom in T-Coupling group System is 9.00 +79: Setting gen_seed to -153130273 +79: +79: Velocities were taken from a Maxwell distribution at 268 K 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: @@ -297786,22 +297903,20 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data +79: Number of degrees of freedom in T-Coupling group System is 9.00 +79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm -79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm -79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: This run will generate roughly 0 Mb of data +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +79: You have set rlist larger than the interaction cut-off, but you also have +79: verlet-buffer-tolerance > 0. Will set rlist using +79: verlet-buffer-tolerance. 79: -79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +79: You are using a plain Coulomb cut-off, which might produce artifacts. +79: You might want to consider using PME electrostatics. 79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: -79: This run will generate roughly 0 Mb of data 79: 79: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -297809,15 +297924,19 @@ 79: 79: 79: -79: There were 2 NOTEs -79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: -79: You are using a plain Coulomb cut-off, which might produce artifacts. -79: You might want to consider using PME electrostatics. +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +79: You have set rlist larger than the interaction cut-off, but you also have +79: verlet-buffer-tolerance > 0. Will set rlist using +79: verlet-buffer-tolerance. 79: 79: +79: There were 2 NOTEs 79: 79: There were 2 NOTEs +79: Generating 1-4 interactions: fudge = 0.5 +79: Generating 1-4 interactions: fudge = 0.5 +79: Number of degrees of freedom in T-Coupling group System is 9.00 +79: Number of degrees of freedom in T-Coupling group System is 9.00 79: 79: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -297835,10 +297954,10 @@ 79: 79: There were 2 NOTEs 79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -79: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -79: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +79: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +79: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 @@ -297847,30 +297966,30 @@ 79: 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: -79: This is simulation 3 out of 4 running as a composite GROMACS +79: This is simulation 1 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process -79: Using 1 OpenMP thread -79: 79: This is simulation 0 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process -79: Using 1 OpenMP thread -79: -79: This is simulation 1 out of 4 running as a composite GROMACS +79: This is simulation 3 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process -79: Using 1 OpenMP thread -79: 79: This is simulation 2 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process 79: Using 1 OpenMP thread 79: +79: Using 1 OpenMP thread +79: +79: Using 1 OpenMP thread +79: +79: Using 1 OpenMP thread +79: 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. @@ -297907,44 +298026,16 @@ 79: Writing final coordinates. 79: 79: Writing final coordinates. -79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: -79: You have set rlist larger than the interaction cut-off, but you also have -79: verlet-buffer-tolerance > 0. Will set rlist using -79: verlet-buffer-tolerance. -79: +79: [ OK ] InNvt/MultiSimTest.ExitsNormally/0 (45 ms) +79: [ RUN ] InNvt/MultiSimTest.ExitsNormally/1 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: +79: Setting the LD random seed to -16849475 79: Generating 1-4 interactions: fudge = 0.5 -79: Generating 1-4 interactions: fudge = 0.5 -79: Number of degrees of freedom in T-Coupling group System is 9.00 -79: Number of degrees of freedom in T-Coupling group System is 9.00 -79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: -79: You are using a plain Coulomb cut-off, which might produce artifacts. -79: You might want to consider using PME electrostatics. -79: -79: -79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: -79: You are using a plain Coulomb cut-off, which might produce artifacts. -79: You might want to consider using PME electrostatics. -79: -79: -79: -79: There were 2 NOTEs -79: -79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -79: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -79: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -79: [ OK ] InNvt/MultiSimTest.ExitsNormally/0 (61 ms) -79: [ RUN ] InNvt/MultiSimTest.ExitsNormally/1 -79: Setting the LD random seed to -570753033 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: @@ -297952,9 +298043,10 @@ 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Setting gen_seed to -540934345 +79: Setting gen_seed to -1107808257 79: 79: Velocities were taken from a Maxwell distribution at 298 K +79: Number of degrees of freedom in T-Coupling group System is 9.00 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: @@ -297965,17 +298057,33 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data -79: Setting the LD random seed to -272763396 +79: +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: +79: You are using a plain Coulomb cut-off, which might produce artifacts. +79: You might want to consider using PME electrostatics. +79: +79: +79: +79: There were 2 NOTEs +79: +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: +79: You have set rlist larger than the interaction cut-off, but you also have +79: verlet-buffer-tolerance > 0. Will set rlist using +79: verlet-buffer-tolerance. +79: +79: Setting the LD random seed to 2013208311 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: 79: Generated 3 of the 3 1-4 parameter combinations +79: Generating 1-4 interactions: fudge = 0.5 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Setting gen_seed to 2136991231 +79: Setting gen_seed to -744948546 79: 79: Velocities were taken from a Maxwell distribution at 278 K +79: Number of degrees of freedom in T-Coupling group System is 9.00 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: @@ -297985,16 +298093,27 @@ 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: +79: +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: +79: You are using a plain Coulomb cut-off, which might produce artifacts. +79: You might want to consider using PME electrostatics. +79: +79: +79: +79: There were 2 NOTEs 79: This run will generate roughly 0 Mb of data +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +79: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: -79: This is simulation 1 out of 2 running as a composite GROMACS +79: This is simulation 0 out of 2 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 2 MPI processes -79: This is simulation 0 out of 2 running as a composite GROMACS +79: This is simulation 1 out of 2 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 2 MPI processes @@ -298019,103 +298138,90 @@ 79: 79: Writing final coordinates. 79: -79: Writing final coordinates. -79: -79: NOTE: 48 % of the run time was spent communicating energies, +79: NOTE: 47 % of the run time was spent communicating energies, 79: you might want to increase some nst* mdp options 79: +79: Writing final coordinates. +79: 79: NOTE: 48 % of the run time was spent communicating energies, 79: you might want to increase some nst* mdp options -79: [ OK ] InNvt/MultiSimTest.ExitsNormally/1 (16 ms) +79: [ OK ] InNvt/MultiSimTest.ExitsNormally/1 (13 ms) 79: [ RUN ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/0 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: -79: For a correct single-point energy evaluation with nsteps = 0, use -79: continuation = yes to avoid constraining the input coordinates. -79: -79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: -79: Setting the LD random seed to -21328389 -79: Setting the LD random seed to -2138433 -79: -79: Generated 3 of the 3 non-bonded parameter combinations -79: -79: Generated 3 of the 3 non-bonded parameter combinations 79: -79: Generated 3 of the 3 1-4 parameter combinations +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +79: For a correct single-point energy evaluation with nsteps = 0, use +79: continuation = yes to avoid constraining the input coordinates. 79: -79: Generated 3 of the 3 1-4 parameter combinations 79: Generating 1-4 interactions: fudge = 0.5 +79: Generating 1-4 interactions: fudge = 0.5 +79: Setting the LD random seed to -337698830 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: -79: You have set rlist larger than the interaction cut-off, but you also have -79: verlet-buffer-tolerance > 0. Will set rlist using -79: verlet-buffer-tolerance. +79: Generated 3 of the 3 non-bonded parameter combinations 79: -79: Generating 1-4 interactions: fudge = 0.5 -79: Setting the LD random seed to -537806437 -79: Setting the LD random seed to -536989697 +79: Generated 3 of the 3 1-4 parameter combinations +79: Setting the LD random seed to -9570369 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: -79: You have set rlist larger than the interaction cut-off, but you also have -79: verlet-buffer-tolerance > 0. Will set rlist using -79: verlet-buffer-tolerance. +79: Generated 3 of the 3 non-bonded parameter combinations 79: +79: Generated 3 of the 3 1-4 parameter combinations 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Generated 3 of the 3 non-bonded parameter combinations -79: Generating 1-4 interactions: fudge = 0.5 -79: -79: Generated 3 of the 3 non-bonded parameter combinations -79: -79: Generated 3 of the 3 1-4 parameter combinations +79: Setting gen_seed to -16927033 79: -79: Generated 3 of the 3 1-4 parameter combinations -79: Generating 1-4 interactions: fudge = 0.5 +79: Velocities were taken from a Maxwell distribution at 298 K 79: -79: Setting gen_seed to -270698673 +79: Setting gen_seed to -1783688482 79: +79: Velocities were taken from a Maxwell distribution at 288 K 79: -79: Setting gen_seed to 1006238203 -79: Velocities were taken from a Maxwell distribution at 298 K +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: -79: Excluding 2 bonded neighbours molecule type 'SOL' +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: -79: Excluding 2 bonded neighbours molecule type 'SOL' +79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: -79: Velocities were taken from a Maxwell distribution at 288 K 79: Number of degrees of freedom in T-Coupling group System is 9.00 79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: -79: Setting gen_seed to -1708033 +79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: -79: Velocities were taken from a Maxwell distribution at 268 K +79: This run will generate roughly 0 Mb of data +79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: -79: Setting gen_seed to -538083461 -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: +79: This run will generate roughly 0 Mb of data +79: Setting the LD random seed to -411678721 79: -79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm -79: Velocities were taken from a Maxwell distribution at 278 K +79: Generated 3 of the 3 non-bonded parameter combinations 79: -79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm -79: Number of degrees of freedom in T-Coupling group System is 9.00 +79: Generated 3 of the 3 1-4 parameter combinations +79: +79: Excluding 2 bonded neighbours molecule type 'SOL' +79: Setting the LD random seed to -538321417 +79: +79: Setting gen_seed to 1869871582 +79: +79: Velocities were taken from a Maxwell distribution at 278 K 79: 79: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -298130,11 +298236,25 @@ 79: You might want to consider using PME electrostatics. 79: 79: -79: Number of degrees of freedom in T-Coupling group System is 9.00 79: 79: There were 2 NOTEs 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +79: You have set rlist larger than the interaction cut-off, but you also have +79: verlet-buffer-tolerance > 0. Will set rlist using +79: verlet-buffer-tolerance. +79: +79: Generating 1-4 interactions: fudge = 0.5 +79: +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +79: You have set rlist larger than the interaction cut-off, but you also have +79: verlet-buffer-tolerance > 0. Will set rlist using +79: verlet-buffer-tolerance. +79: +79: Number of degrees of freedom in T-Coupling group System is 9.00 +79: Generating 1-4 interactions: fudge = 0.5 +79: +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. 79: You might want to consider using PME electrostatics. 79: @@ -298142,30 +298262,28 @@ 79: 79: There were 2 NOTEs 79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +79: Generated 3 of the 3 non-bonded parameter combinations 79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: -79: This run will generate roughly 0 Mb of data +79: Generated 3 of the 3 1-4 parameter combinations 79: -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: 79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: +79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +79: This run will generate roughly 0 Mb of data 79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +79: Setting gen_seed to -1770127625 79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: This run will generate roughly 0 Mb of data +79: Velocities were taken from a Maxwell distribution at 268 K 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: -79: This run will generate roughly 0 Mb of data -79: 79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: 79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm @@ -298173,8 +298291,9 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data +79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. 79: You might want to consider using PME electrostatics. 79: @@ -298182,10 +298301,10 @@ 79: 79: There were 2 NOTEs 79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -79: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +79: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +79: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -79: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 @@ -298194,23 +298313,23 @@ 79: 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: -79: This is simulation 3 out of 4 running as a composite GROMACS +79: This is simulation 1 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process -79: This is simulation 1 out of 4 running as a composite GROMACS +79: This is simulation 0 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process 79: Using 1 OpenMP thread 79: -79: This is simulation 0 out of 4 running as a composite GROMACS +79: This is simulation 2 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process 79: Using 1 OpenMP thread 79: -79: This is simulation 2 out of 4 running as a composite GROMACS +79: This is simulation 3 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process @@ -298239,13 +298358,13 @@ 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: starting mdrun 'spc2' -79: 3 steps, 0.0 ps. -79: starting mdrun 'spc2' 79: 1 steps, 0.0 ps. 79: starting mdrun 'spc2' +79: 0 steps, 0.0 ps. +79: starting mdrun 'spc2' 79: 2 steps, 0.0 ps. 79: starting mdrun 'spc2' -79: 0 steps, 0.0 ps. +79: 3 steps, 0.0 ps. 79: 79: Note: The number of steps is not consistent across multi simulations, 79: but we are proceeding anyway! @@ -298259,7 +298378,7 @@ 79: Note: The number of steps is not consistent across multi simulations, 79: but we are proceeding anyway! 79: -79: NOTE: 16 % of the run time was spent in pair search, +79: NOTE: 15 % of the run time was spent in pair search, 79: you might want to increase nstlist (this has no effect on accuracy) 79: 79: Writing final coordinates. @@ -298267,7 +298386,7 @@ 79: Writing final coordinates. 79: 79: Writing final coordinates. -79: [ OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/0 (8 ms) +79: [ OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/0 (7 ms) 79: [ RUN ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/1 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: @@ -298275,6 +298394,7 @@ 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: +79: Setting the LD random seed to 1047501239 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have @@ -298286,37 +298406,27 @@ 79: For a correct single-point energy evaluation with nsteps = 0, use 79: continuation = yes to avoid constraining the input coordinates. 79: -79: Setting the LD random seed to -1346903177 -79: Setting the LD random seed to -572532098 +79: Generating 1-4 interactions: fudge = 0.5 +79: Setting the LD random seed to 1576926655 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: 79: Generated 3 of the 3 1-4 parameter combinations -79: Generating 1-4 interactions: fudge = 0.5 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: 79: Generated 3 of the 3 non-bonded parameter combinations -79: 79: Generating 1-4 interactions: fudge = 0.5 -79: Generated 3 of the 3 1-4 parameter combinations -79: -79: Setting gen_seed to -311169665 -79: -79: Velocities were taken from a Maxwell distribution at 298 K -79: 79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -79: Excluding 2 bonded neighbours molecule type 'SOL' -79: -79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: +79: You are using a plain Coulomb cut-off, which might produce artifacts. +79: You might want to consider using PME electrostatics. 79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: -79: This run will generate roughly 0 Mb of data +79: There were 2 NOTEs +79: Number of degrees of freedom in T-Coupling group System is 9.00 79: 79: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -298326,36 +298436,54 @@ 79: 79: There were 3 NOTEs 79: -79: Setting gen_seed to -1093211142 +79: Generated 3 of the 3 1-4 parameter combinations +79: +79: Setting gen_seed to -8733249 79: 79: Velocities were taken from a Maxwell distribution at 278 K -79: Number of degrees of freedom in T-Coupling group System is 9.00 +79: +79: Excluding 2 bonded neighbours molecule type 'SOL' 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: +79: Setting gen_seed to -1275084801 +79: 79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: 79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: +79: Velocities were taken from a Maxwell distribution at 298 K +79: 79: This run will generate roughly 0 Mb of data 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: -79: You are using a plain Coulomb cut-off, which might produce artifacts. -79: You might want to consider using PME electrostatics. +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: +79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: -79: There were 2 NOTEs +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: This run will generate roughly 0 Mb of data 79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +79: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +79: 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: 79: This is simulation 1 out of 2 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 2 MPI processes +79: This is simulation 0 out of 2 running as a composite GROMACS +79: multi-simulation job. Setup for this simulation: +79: +79: Using 2 MPI processes +79: Using 1 OpenMP thread per MPI process +79: 79: Using 1 OpenMP thread per MPI process 79: 79: @@ -298363,57 +298491,66 @@ 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). -79: starting mdrun 'spc2' -79: 1 steps, 0.0 ps. -79: -79: Note: The number of steps is not consistent across multi simulations, -79: but we are proceeding anyway! -79: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -79: -79: This is simulation 0 out of 2 running as a composite GROMACS -79: multi-simulation job. Setup for this simulation: -79: -79: Using 2 MPI processes -79: Using 1 OpenMP thread per MPI process -79: 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: starting mdrun 'spc2' +79: 1 steps, 0.0 ps. +79: starting mdrun 'spc2' 79: 0 steps, 0.0 ps. 79: 79: Note: The number of steps is not consistent across multi simulations, 79: but we are proceeding anyway! +79: Note: The number of steps is not consistent across multi simulations, +79: but we are proceeding anyway! +79: 79: -79: NOTE: 27 % of the run time was spent in domain decomposition, -79: 16 % of the run time was spent in pair search, +79: NOTE: 29 % of the run time was spent in domain decomposition, +79: 13 % of the run time was spent in pair search, 79: you might want to increase nstlist (this has no effect on accuracy) 79: +79: NOTE: 5 % of the run time was spent communicating energies, +79: you might want to increase some nst* mdp options +79: 79: Writing final coordinates. 79: -79: NOTE: 49 % of the run time was spent communicating energies, +79: NOTE: 47 % of the run time was spent communicating energies, 79: you might want to increase some nst* mdp options -79: [ OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/1 (7 ms) -79: [----------] 4 tests from InNvt/MultiSimTest (683 ms total) +79: [ OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/1 (6 ms) +79: [----------] 4 tests from InNvt/MultiSimTest (92 ms total) 79: 79: [----------] 2 tests from InNvt/MultiSimTerminationTest 79: [ RUN ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 79: +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +79: You have set rlist larger than the interaction cut-off, but you also have +79: verlet-buffer-tolerance > 0. Will set rlist using +79: verlet-buffer-tolerance. +79: +79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +79: You have set rlist larger than the interaction cut-off, but you also have +79: verlet-buffer-tolerance > 0. Will set rlist using +79: verlet-buffer-tolerance. +79: +79: +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: -79: Setting the LD random seed to -402860609 +79: Generating 1-4 interactions: fudge = 0.5 +79: Setting the LD random seed to -499255195 +79: Setting the LD random seed to -269897729 +79: Setting the LD random seed to 2146787275 79: Generating 1-4 interactions: fudge = 0.5 79: Generating 1-4 interactions: fudge = 0.5 79: @@ -298421,34 +298558,43 @@ 79: 79: Generated 3 of the 3 1-4 parameter combinations 79: -79: Excluding 2 bonded neighbours molecule type 'SOL' -79: -79: Setting gen_seed to -83967105 -79: -79: Velocities were taken from a Maxwell distribution at 268 K -79: Setting the LD random seed to 473866111 -79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: 79: Generated 3 of the 3 1-4 parameter combinations 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Setting gen_seed to 385875962 +79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Velocities were taken from a Maxwell distribution at 288 K 79: -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +79: Setting gen_seed to 1006546938 79: -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +79: Number of degrees of freedom in T-Coupling group System is 9.00 +79: +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +79: You are using a plain Coulomb cut-off, which might produce artifacts. +79: You might want to consider using PME electrostatics. +79: +79: +79: +79: There were 2 NOTEs +79: Generating 1-4 interactions: fudge = 0.5 79: Number of degrees of freedom in T-Coupling group System is 9.00 79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +79: Velocities were taken from a Maxwell distribution at 268 K +79: Setting gen_seed to -539315793 79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +79: Velocities were taken from a Maxwell distribution at 298 K +79: Generated 3 of the 3 non-bonded parameter combinations 79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: Generated 3 of the 3 1-4 parameter combinations +79: +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +79: +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +79: +79: Excluding 2 bonded neighbours molecule type 'SOL' 79: 79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: @@ -298458,19 +298604,13 @@ 79: 79: This run will generate roughly 0 Mb of data 79: -79: This run will generate roughly 0 Mb of data -79: Setting the LD random seed to -75498066 -79: Setting the LD random seed to 1056943503 -79: -79: Generated 3 of the 3 non-bonded parameter combinations -79: -79: Generated 3 of the 3 non-bonded parameter combinations +79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: -79: Generated 3 of the 3 1-4 parameter combinations +79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: -79: Generated 3 of the 3 1-4 parameter combinations +79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: -79: Excluding 2 bonded neighbours molecule type 'SOL' +79: This run will generate roughly 0 Mb of data 79: 79: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -298478,7 +298618,9 @@ 79: 79: 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +79: There were 2 NOTEs +79: +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. 79: You might want to consider using PME electrostatics. 79: @@ -298486,31 +298628,21 @@ 79: 79: There were 2 NOTEs 79: -79: There were 2 NOTEs -79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -79: You have set rlist larger than the interaction cut-off, but you also have -79: verlet-buffer-tolerance > 0. Will set rlist using -79: verlet-buffer-tolerance. +79: Setting gen_seed to 1404780405 79: +79: Velocities were taken from a Maxwell distribution at 278 K +79: Number of degrees of freedom in T-Coupling group System is 9.00 +79: Setting the LD random seed to -60555521 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -79: You have set rlist larger than the interaction cut-off, but you also have -79: verlet-buffer-tolerance > 0. Will set rlist using -79: verlet-buffer-tolerance. +79: Generated 3 of the 3 non-bonded parameter combinations 79: -79: Generating 1-4 interactions: fudge = 0.5 -79: Generating 1-4 interactions: fudge = 0.5 +79: Generated 3 of the 3 1-4 parameter combinations 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Setting gen_seed to -146931714 -79: -79: Velocities were taken from a Maxwell distribution at 298 K -79: -79: Setting gen_seed to -18879255 +79: Setting gen_seed to 1601169271 79: -79: Velocities were taken from a Maxwell distribution at 278 K +79: Velocities were taken from a Maxwell distribution at 288 K 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: @@ -298530,89 +298662,67 @@ 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: -79: This run will generate roughly 0 Mb of data -79: Number of degrees of freedom in T-Coupling group System is 9.00 -79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -79: You are using a plain Coulomb cut-off, which might produce artifacts. -79: You might want to consider using PME electrostatics. -79: -79: -79: -79: There were 2 NOTEs -79: Number of degrees of freedom in T-Coupling group System is 9.00 -79: 79: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. 79: You might want to consider using PME electrostatics. 79: 79: 79: +79: This run will generate roughly 0 Mb of data +79: 79: There were 2 NOTEs 79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -79: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +79: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 79: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 79: -79: This is simulation 1 out of 4 running as a composite GROMACS -79: multi-simulation job. Setup for this simulation: -79: -79: Using 1 MPI process -79: Using 1 OpenMP thread -79: +79: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 79: -79: NOTE: The number of threads is not equal to the number of (logical) cpus -79: and the -pin option is set to auto: will not pin threads to cpus. -79: This can lead to significant performance degradation. -79: Consider using -pin on (and -pinoffset in case you run multiple jobs). -79: starting mdrun 'spc2' -79: 100 steps, 0.1 ps. +79: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 79: -79: Step 8: Run time exceeded 0.000 hours, will terminate the run within 2 steps 79: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 79: -79: This is simulation 3 out of 4 running as a composite GROMACS +79: This is simulation 1 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process -79: Using 1 OpenMP thread -79: -79: -79: NOTE: The number of threads is not equal to the number of (logical) cpus -79: and the -pin option is set to auto: will not pin threads to cpus. -79: This can lead to significant performance degradation. -79: Consider using -pin on (and -pinoffset in case you run multiple jobs). -79: starting mdrun 'spc2' -79: 100 steps, 0.1 ps. +79: This is simulation 0 out of 4 running as a composite GROMACS +79: multi-simulation job. Setup for this simulation: 79: -79: Step 8: Run time exceeded 0.000 hours, will terminate the run within 2 steps -79: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 +79: Using 1 MPI process +79: This is simulation 3 out of 4 running as a composite GROMACS +79: multi-simulation job. Setup for this simulation: 79: +79: Using 1 MPI process 79: This is simulation 2 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process 79: Using 1 OpenMP thread 79: +79: Using 1 OpenMP thread +79: +79: Using 1 OpenMP thread +79: +79: Using 1 OpenMP thread +79: 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). -79: starting mdrun 'spc2' -79: 100 steps, 0.1 ps. -79: -79: Step 5: Run time exceeded 0.000 hours, will terminate the run within 2 steps -79: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 -79: -79: This is simulation 0 out of 4 running as a composite GROMACS -79: multi-simulation job. Setup for this simulation: 79: -79: Using 1 MPI process -79: Using 1 OpenMP thread +79: NOTE: The number of threads is not equal to the number of (logical) cpus +79: and the -pin option is set to auto: will not pin threads to cpus. +79: This can lead to significant performance degradation. +79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: +79: NOTE: The number of threads is not equal to the number of (logical) cpus +79: and the -pin option is set to auto: will not pin threads to cpus. +79: This can lead to significant performance degradation. +79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. @@ -298620,14 +298730,25 @@ 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: starting mdrun 'spc2' 79: 100 steps, 0.1 ps. +79: starting mdrun 'spc2' +79: 100 steps, 0.1 ps. +79: starting mdrun 'spc2' +79: 100 steps, 0.1 ps. +79: starting mdrun 'spc2' +79: 100 steps, 0.1 ps. +79: +79: Step 0: Run time exceeded 0.000 hours, will terminate the run within 2 steps +79: +79: Step 0: Run time exceeded 0.000 hours, will terminate the run within 2 steps +79: +79: Step 0: Run time exceeded 0.000 hours, will terminate the run within 2 steps 79: -79: Step 5: Run time exceeded 0.000 hours, will terminate the run within 2 steps +79: Step 1: Run time exceeded 0.000 hours, will terminate the run within 2 steps 79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -79: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -79: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps +79: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 79: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 79: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 79: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps @@ -298637,6 +298758,7 @@ 79: 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: +79: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: 79: @@ -298650,8 +298772,6 @@ 79: 79: Using 1 MPI process 79: Using 1 OpenMP thread -79: -79: 79: This is simulation 0 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: @@ -298668,36 +298788,38 @@ 79: Using 1 OpenMP thread 79: 79: +79: +79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). +79: starting mdrun 'spc2' 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). +79: starting mdrun 'spc2' +79: 3 steps, 0.0 ps (continuing from step 1, 0.0 ps). 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). +79: starting mdrun 'spc2' +79: 3 steps, 0.0 ps (continuing from step 1, 0.0 ps). 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: starting mdrun 'spc2' -79: 11 steps, 0.0 ps (continuing from step 9, 0.0 ps). -79: starting mdrun 'spc2' -79: 11 steps, 0.0 ps (continuing from step 9, 0.0 ps). -79: starting mdrun 'spc2' -79: 8 steps, 0.0 ps (continuing from step 6, 0.0 ps). -79: starting mdrun 'spc2' -79: 8 steps, 0.0 ps (continuing from step 6, 0.0 ps). +79: 4 steps, 0.0 ps (continuing from step 2, 0.0 ps). 79: 79: Note: The initial step is not consistent across multi simulations, 79: but we are proceeding anyway! +79: 3 steps, 0.0 ps (continuing from step 1, 0.0 ps). 79: 79: Note: The initial step is not consistent across multi simulations, 79: but we are proceeding anyway! @@ -298715,7 +298837,7 @@ 79: Writing final coordinates. 79: 79: Writing final coordinates. -79: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (19 ms) +79: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (26 ms) 79: [ RUN ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/1 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: @@ -298729,50 +298851,48 @@ 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: -79: Setting the LD random seed to -1244213250 -79: Setting the LD random seed to -1393594473 -79: +79: Setting the LD random seed to 1794369971 +79: Setting the LD random seed to 1861608959 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: 79: Generated 3 of the 3 1-4 parameter combinations -79: Generating 1-4 interactions: fudge = 0.5 +79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: 79: Generated 3 of the 3 1-4 parameter combinations 79: Generating 1-4 interactions: fudge = 0.5 +79: Generating 1-4 interactions: fudge = 0.5 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: +79: Setting gen_seed to -304103433 79: -79: Setting gen_seed to -279466501 +79: Velocities were taken from a Maxwell distribution at 298 K 79: -79: Velocities were taken from a Maxwell distribution at 278 K -79: Setting gen_seed to 519822303 +79: Setting gen_seed to -71328198 79: -79: Velocities were taken from a Maxwell distribution at 298 K +79: Velocities were taken from a Maxwell distribution at 278 K 79: Number of degrees of freedom in T-Coupling group System is 9.00 79: Number of degrees of freedom in T-Coupling group System is 9.00 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -79: 79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: -79: 79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +79: 79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: 79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: This run will generate roughly 0 Mb of data +79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data 79: @@ -298782,6 +298902,8 @@ 79: 79: 79: +79: There were 2 NOTEs +79: 79: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. 79: You might want to consider using PME electrostatics. @@ -298790,10 +298912,10 @@ 79: 79: There were 2 NOTEs 79: -79: There were 2 NOTEs +79: This run will generate roughly 0 Mb of data 79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -79: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +79: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 79: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 79: 79: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 @@ -298825,30 +298947,30 @@ 79: starting mdrun 'spc2' 79: 100 steps, 0.1 ps. 79: -79: Step 1: Run time exceeded 0.000 hours, will terminate the run within 2 steps +79: Step 2: Run time exceeded 0.000 hours, will terminate the run within 2 steps 79: 79: Step 2: Run time exceeded 0.000 hours, will terminate the run within 2 steps 79: 79: 79: Dynamic load balancing report: 79: DLB was off during the run due to low measured imbalance. -79: Average load imbalance: 6.5%. -79: The balanceable part of the MD step is 6%, load imbalance is computed from this. -79: Part of the total run time spent waiting due to load imbalance: 0.4%. +79: Average load imbalance: 4.6%. +79: The balanceable part of the MD step is 7%, load imbalance is computed from this. +79: Part of the total run time spent waiting due to load imbalance: 0.3%. 79: 79: +79: NOTE: 45 % of the run time was spent communicating energies, +79: you might want to increase some nst* mdp options +79: 79: 79: Dynamic load balancing report: 79: DLB was off during the run due to low measured imbalance. -79: Average load imbalance: 14.3%. -79: The balanceable part of the MD step is 6%, load imbalance is computed from this. -79: Part of the total run time spent waiting due to load imbalance: 0.8%. -79: +79: Average load imbalance: 1.4%. +79: The balanceable part of the MD step is 7%, load imbalance is computed from this. +79: Part of the total run time spent waiting due to load imbalance: 0.1%. 79: -79: NOTE: 45 % of the run time was spent communicating energies, -79: you might want to increase some nst* mdp options 79: -79: NOTE: 45 % of the run time was spent communicating energies, +79: NOTE: 46 % of the run time was spent communicating energies, 79: you might want to increase some nst* mdp options 79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -298860,16 +298982,16 @@ 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: 79: -79: This is simulation 0 out of 2 running as a composite GROMACS +79: This is simulation 1 out of 2 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 2 MPI processes -79: -79: This is simulation 1 out of 2 running as a composite GROMACS +79: Using 1 OpenMP thread per MPI process +79: This is simulation 0 out of 2 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 2 MPI processes -79: Using 1 OpenMP thread per MPI processUsing 1 OpenMP thread per MPI process +79: Using 1 OpenMP thread per MPI process 79: 79: 79: @@ -298884,32 +299006,26 @@ 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: starting mdrun 'spc2' -79: 4 steps, 0.0 ps (continuing from step 2, 0.0 ps). +79: 5 steps, 0.0 ps (continuing from step 3, 0.0 ps). 79: starting mdrun 'spc2' 79: 5 steps, 0.0 ps (continuing from step 3, 0.0 ps). 79: -79: Note: The initial step is not consistent across multi simulations, -79: but we are proceeding anyway! -79: Note: The initial step is not consistent across multi simulations, -79: but we are proceeding anyway! -79: -79: 79: Writing final coordinates. 79: -79: Writing final coordinates. -79: -79: NOTE: 45 % of the run time was spent communicating energies, +79: NOTE: 48 % of the run time was spent communicating energies, 79: you might want to increase some nst* mdp options 79: -79: NOTE: 45 % of the run time was spent communicating energies, +79: Writing final coordinates. +79: +79: NOTE: 48 % of the run time was spent communicating energies, 79: you might want to increase some nst* mdp options -79: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/1 (19 ms) -79: [----------] 2 tests from InNvt/MultiSimTerminationTest (38 ms total) +79: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/1 (24 ms) +79: [----------] 2 tests from InNvt/MultiSimTerminationTest (54 ms total) 79: 79: [----------] Global test environment tear-down -79: [==========] 6 tests from 2 test suites ran. (831 ms total) +79: [==========] 6 tests from 2 test suites ran. (324 ms total) 79: [ PASSED ] 6 tests. -79/96 Test #79: MdrunMultiSimTests ........................... Passed 1.14 sec +79/96 Test #79: MdrunMultiSimTests ........................... Passed 0.68 sec test 80 Start 80: MdrunMultiSimReplexTests @@ -298926,140 +299042,140 @@ 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: -80: Setting the LD random seed to 1314814895 -80: Generating 1-4 interactions: fudge = 0.5 -80: -80: Generated 3 of the 3 non-bonded parameter combinations -80: -80: Generated 3 of the 3 1-4 parameter combinations -80: -80: Excluding 2 bonded neighbours molecule type 'SOL' -80: -80: Setting gen_seed to 503281663 -80: -80: Velocities were taken from a Maxwell distribution at 268 K -80: -80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -80: Number of degrees of freedom in T-Coupling group System is 9.00 -80: -80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +80: You have set rlist larger than the interaction cut-off, but you also have +80: verlet-buffer-tolerance > 0. Will set rlist using +80: verlet-buffer-tolerance. 80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: -80: This run will generate roughly 0 Mb of data +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +80: You have set rlist larger than the interaction cut-off, but you also have +80: verlet-buffer-tolerance > 0. Will set rlist using +80: verlet-buffer-tolerance. 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: -80: You are using a plain Coulomb cut-off, which might produce artifacts. -80: You might want to consider using PME electrostatics. +80: Setting the LD random seed to 1155399606 +80: Setting the LD random seed to -159926427 +80: Setting the LD random seed to -304564295 80: 80: +80: Generated 3 of the 3 non-bonded parameter combinations 80: -80: There were 2 NOTEs +80: Generated 3 of the 3 1-4 parameter combinations 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: -80: Setting the LD random seed to -1543638147 80: Generating 1-4 interactions: fudge = 0.5 -80: 80: Generated 3 of the 3 non-bonded parameter combinations +80: Generating 1-4 interactions: fudge = 0.5 80: -80: Generated 3 of the 3 1-4 parameter combinations 80: -80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: -80: You have set rlist larger than the interaction cut-off, but you also have -80: verlet-buffer-tolerance > 0. Will set rlist using -80: verlet-buffer-tolerance. +80: Excluding 2 bonded neighbours molecule type 'SOL' +80: Generated 3 of the 3 1-4 parameter combinations +80: Generated 3 of the 3 non-bonded parameter combinations +80: Setting the LD random seed to 1063124479 +80: Generating 1-4 interactions: fudge = 0.5 80: +80: Generated 3 of the 3 1-4 parameter combinations 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: -80: You have set rlist larger than the interaction cut-off, but you also have -80: verlet-buffer-tolerance > 0. Will set rlist using -80: verlet-buffer-tolerance. 80: +80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: Setting gen_seed to 671059933 +80: Setting gen_seed to -33583379 80: -80: Velocities were taken from a Maxwell distribution at 298 K -80: Setting the LD random seed to -18614273 -80: Setting the LD random seed to -538998274 -80: Number of degrees of freedom in T-Coupling group System is 9.00 -80: Generating 1-4 interactions: fudge = 0.5 +80: Velocities were taken from a Maxwell distribution at 278 K +80: Excluding 2 bonded neighbours molecule type 'SOL' 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: -80: Generated 3 of the 3 non-bonded parameter combinations +80: Setting gen_seed to -279457827 80: -80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: -80: Generated 3 of the 3 1-4 parameter combinations +80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: +80: Velocities were taken from a Maxwell distribution at 268 K +80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: Generating 1-4 interactions: fudge = 0.5 80: Generated 3 of the 3 1-4 parameter combinations 80: 80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm -80: Generating 1-4 interactions: fudge = 0.5 80: 80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. 80: You might want to consider using PME electrostatics. 80: 80: 80: -80: There were 2 NOTEs -80: -80: Excluding 2 bonded neighbours molecule type 'SOL' -80: -80: Excluding 2 bonded neighbours molecule type 'SOL' -80: 80: This run will generate roughly 0 Mb of data 80: -80: Setting gen_seed to -311297 +80: There were 2 NOTEs +80: Number of degrees of freedom in T-Coupling group System is 9.00 80: -80: Setting gen_seed to -220989249 80: -80: Velocities were taken from a Maxwell distribution at 278 K +80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +80: Setting gen_seed to -68178118 80: 80: Velocities were taken from a Maxwell distribution at 288 K -80: Number of degrees of freedom in T-Coupling group System is 9.00 80: -80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: Number of degrees of freedom in T-Coupling group System is 9.00 80: -80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: -80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +80: Excluding 2 bonded neighbours molecule type 'SOL' 80: +80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 80: +80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +80: You are using a plain Coulomb cut-off, which might produce artifacts. +80: You might want to consider using PME electrostatics. +80: +80: +80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +80: 80: This run will generate roughly 0 Mb of data 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +80: There were 2 NOTEs +80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. 80: You might want to consider using PME electrostatics. 80: 80: 80: +80: This run will generate roughly 0 Mb of data +80: 80: There were 2 NOTEs 80: +80: Setting gen_seed to -545867853 +80: +80: Velocities were taken from a Maxwell distribution at 298 K +80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: +80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +80: 80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: 80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. 80: You might want to consider using PME electrostatics. 80: @@ -299069,10 +299185,10 @@ 80: 80: There were 2 NOTEs 80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -80: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -80: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +80: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentConReading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +80: trolVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 80: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -80: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +80: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: 80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 @@ -299081,29 +299197,29 @@ 80: 80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: -80: This is simulation 3 out of 4 running as a composite GROMACS +80: This is simulation 2 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process -80: This is simulation 2 out of 4 running as a composite GROMACS +80: This is simulation 3 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process -80: This is simulation 1 out of 4 running as a composite GROMACS +80: This is simulation 0 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process -80: This is simulation 0 out of 4 running as a composite GROMACS +80: This is simulation 1 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process -80: Using 1 OpenMP thread +80: Using 1 OpenMP thread Using 1 OpenMP thread 80: 80: Using 1 OpenMP thread 80: 80: Using 1 OpenMP thread 80: -80: Using 1 OpenMP thread +80: 80: 80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus @@ -299111,6 +299227,7 @@ 80: This can lead to significant performance degradation. 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). 80: +80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. 80: This can lead to significant performance degradation. @@ -299120,7 +299237,6 @@ 80: and the -pin option is set to auto: will not pin threads to cpus. 80: This can lead to significant performance degradation. 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). -80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. 80: This can lead to significant performance degradation. @@ -299141,79 +299257,70 @@ 80: Writing final coordinates. 80: 80: Writing final coordinates. -80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/0 (15 ms) +80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/0 (24 ms) 80: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/1 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: 80: -80: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 80: The Berendsen barostat does not generate any strictly correct ensemble, 80: and should not be used for new production simulations (in our opinion). 80: We recommend using the C-rescale barostat instead. 80: -80: Setting the LD random seed to 1006628607 -80: Generating 1-4 interactions: fudge = 0.5 -80: -80: Generated 3 of the 3 non-bonded parameter combinations -80: -80: Generated 3 of the 3 1-4 parameter combinations -80: -80: Excluding 2 bonded neighbours molecule type 'SOL' -80: -80: Setting gen_seed to 1606285255 -80: -80: Velocities were taken from a Maxwell distribution at 268 K -80: Number of degrees of freedom in T-Coupling group System is 9.00 -80: -80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -80: -80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm -80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm -80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: -80: You are using a plain Coulomb cut-off, which might produce artifacts. -80: You might want to consider using PME electrostatics. -80: -80: -80: -80: There were 2 NOTEs -80: -80: There was 1 WARNING -80: -80: This run will generate roughly 0 Mb of data 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: 80: -80: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 80: The Berendsen barostat does not generate any strictly correct ensemble, 80: and should not be used for new production simulations (in our opinion). 80: We recommend using the C-rescale barostat instead. 80: 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: Setting the LD random seed to -4465169 +80: Setting the LD random seed to -388531617 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: 80: 80: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: -80: The Berendsen barostat does not generate any strictly correct ensemble, +80: +80: Generated 3 of the 3 non-bonded parameter combinations +80: +80: Generated 3 of the 3 non-bonded parameter combinations +80: The Berendsen barostat does not generate any strictlGenerating 1-4 interactions: fudge = 0.5 +80: +80: Generated 3 of the 3 1-4 parameter combinations +80: Generating 1-4 interactions: fudge = 0.5 +80: +80: Generated 3 of the 3 1-4 parameter combinations +80: +80: Excluding 2 bonded neighbours molecule type 'SOL' +80: y correct ensemble, 80: and should not be used for new production simulations (in our opinion). 80: We recommend using the C-rescale barostat instead. 80: -80: Setting the LD random seed to -1115844949 -80: Setting the LD random seed to -543174659 +80: +80: Excluding 2 bonded neighbours molecule type 'SOL' +80: Setting the LD random seed to -44974082 +80: +80: Setting gen_seed to -268435489 +80: +80: +80: Setting gen_seed to -277876245 +80: +80: Velocities were taken from a Maxwell distribution at 278 K +80: Velocities were taken from a Maxwell distribution at 268 K +80: Generating 1-4 interactions: fudge = 0.5 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have @@ -299226,18 +299333,33 @@ 80: and should not be used for new production simulations (in our opinion). 80: We recommend using the C-rescale barostat instead. 80: -80: Setting the LD random seed to 1870110331 -80: Generating 1-4 interactions: fudge = 0.5 -80: Generating 1-4 interactions: fudge = 0.5 +80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: Number of degrees of freedom in T-Coupling group System is 9.00 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: 80: Generated 3 of the 3 1-4 parameter combinations -80: Generating 1-4 interactions: fudge = 0.5 +80: +80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +80: +80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +80: Setting the LD random seed to -318769698 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' -80: Number of degrees of freedom in T-Coupling group System is 9.00 -80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: +80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +80: +80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +80: +80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: +80: This run will generate roughly 0 Mb of data 80: 80: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -299245,7 +299367,7 @@ 80: 80: 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. 80: You might want to consider using PME electrostatics. 80: @@ -299255,14 +299377,15 @@ 80: 80: There was 1 WARNING 80: +80: This run will generate roughly 0 Mb of data +80: 80: There were 2 NOTEs 80: 80: There was 1 WARNING 80: -80: Setting gen_seed to 527691517 +80: Setting gen_seed to 2071395837 80: -80: Velocities were taken from a Maxwell distribution at 298 K -80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: Velocities were taken from a Maxwell distribution at 288 K 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: @@ -299270,10 +299393,41 @@ 80: 80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 80: +80: Generated 3 of the 3 non-bonded parameter combinations +80: +80: Generated 3 of the 3 1-4 parameter combinations +80: +80: Excluding 2 bonded neighbours molecule type 'SOL' +80: Generating 1-4 interactions: fudge = 0.5 +80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: You are using a plain Coulomb cut-off, which might produce artifacts. +80: You might want to consider using PME electrostatics. +80: +80: +80: +80: There were 2 NOTEs +80: +80: There was 1 WARNING +80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data 80: +80: Setting gen_seed to 2146525047 +80: +80: Velocities were taken from a Maxwell distribution at 298 K +80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: +80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +80: +80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: 80: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. 80: You might want to consider using PME electrostatics. @@ -299283,10 +299437,12 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING +80: +80: This run will generate roughly 0 Mb of data +80: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +80: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -80: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -80: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 80: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: @@ -299296,19 +299452,20 @@ 80: 80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: -80: This is simulation 3 out of 4 running as a composite GROMACS +80: This is simulation 2 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process -80: This is simulation 1 out of 4 running as a composite GROMACS +80: This is simulation 0 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process -80: This is simulation 2 out of 4 running as a composite GROMACS +80: This is simulation 3 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process -80: This is simulation 0 out of 4 running as a composite GROMACS +80: Using 1 OpenMP thread +80: This is simulation 1 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process @@ -299318,48 +299475,7 @@ 80: 80: Using 1 OpenMP thread 80: -80: Using 1 OpenMP thread -80: -80: -80: Generated 3 of the 3 non-bonded parameter combinations -80: -80: Generated 3 of the 3 1-4 parameter combinations -80: -80: Excluding 2 bonded neighbours molecule type 'SOL' -80: -80: Setting gen_seed to -614958609 -80: -80: Velocities were taken from a Maxwell distribution at 278 K -80: -80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -80: -80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm -80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm -80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: -80: This run will generate roughly 0 Mb of data -80: -80: Generated 3 of the 3 non-bonded parameter combinations -80: -80: Generated 3 of the 3 1-4 parameter combinations -80: -80: Excluding 2 bonded neighbours molecule type 'SOL' -80: -80: Setting gen_seed to -136646666 -80: -80: Velocities were taken from a Maxwell distribution at 288 K -80: -80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: -80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm -80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm -80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: -80: This run will generate roughly 0 Mb of data 80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. @@ -299396,66 +299512,74 @@ 80: Writing final coordinates. 80: 80: Writing final coordinates. -80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/1 (13 ms) -80: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/2 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: +80: Setting the LD random seed to -1343897731 +80: +80: Generated 3 of the 3 non-bonded parameter combinations +80: +80: Generated 3 of the 3 1-4 parameter combinations +80: +80: Excluding 2 bonded neighbours molecule type 'SOL' +80: Generating 1-4 interactions: fudge = 0.5 +80: +80: Setting gen_seed to 1828493212 +80: +80: Velocities were taken from a Maxwell distribution at 278 K 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: -80: Setting the LD random seed to -579485971 -80: Setting the LD random seed to -18442 +80: Generating 1-4 interactions: fudge = 0.5 +80: Number of degrees of freedom in T-Coupling group System is 9.00 80: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: +80: You are using a plain Coulomb cut-off, which might produce artifacts. +80: You might want to consider using PME electrostatics. 80: -80: Generated 3 of the 3 non-bonded parameter combinations -80: Generated 3 of the 3 non-bonded parameter combinations 80: 80: -80: Generated 3 of the 3 1-4 parameter combinations -80: Generated 3 of the 3 1-4 parameter combinations -80: Generating 1-4 interactions: fudge = 0.5 -80: Generating 1-4 interactions: fudge = 0.5 +80: There were 2 NOTEs 80: -80: Excluding 2 bonded neighbours molecule type 'SOL' +80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: -80: Excluding 2 bonded neighbours molecule type 'SOL' +80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: -80: Setting gen_seed to -44172263 +80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 80: -80: Setting gen_seed to 1601681902 +80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: -80: Velocities were taken from a Maxwell distribution at 278 K +80: This run will generate roughly 0 Mb of data +80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/1 (26 ms) +80: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/2 +80: Setting the LD random seed to -503530887 80: -80: Velocities were taken from a Maxwell distribution at 298 K -80: Number of degrees of freedom in T-Coupling group System is 9.00 -80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: Generated 3 of the 3 non-bonded parameter combinations 80: +80: Generated 3 of the 3 1-4 parameter combinations 80: -80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +80: Excluding 2 bonded neighbours molecule type 'SOL' 80: +80: Setting gen_seed to -1145046786 80: -80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm -80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +80: Velocities were taken from a Maxwell distribution at 298 K 80: +80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: 80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: -80: This run will generate roughly 0 Mb of data 80: 80: This run will generate roughly 0 Mb of data +80: Number of degrees of freedom in T-Coupling group System is 9.00 80: 80: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -299463,14 +299587,6 @@ 80: 80: 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: -80: You are using a plain Coulomb cut-off, which might produce artifacts. -80: You might want to consider using PME electrostatics. -80: -80: -80: -80: There were 2 NOTEs -80: 80: There were 2 NOTEs 80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -299479,11 +299595,11 @@ 80: 80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: -80: This is simulation 1 out of 2 running as a composite GROMACS +80: This is simulation 0 out of 2 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 2 MPI processes -80: This is simulation 0 out of 2 running as a composite GROMACS +80: This is simulation 1 out of 2 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 2 MPI processes @@ -299513,25 +299629,25 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 0.5%. -80: The balanceable part of the MD step is 9%, load imbalance is computed from this. +80: Average load imbalance: 0.0%. +80: The balanceable part of the MD step is 11%, load imbalance is computed from this. 80: Part of the total run time spent waiting due to load imbalance: 0.0%. 80: 80: +80: NOTE: 48 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options +80: 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 0.6%. -80: The balanceable part of the MD step is 9%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.1%. -80: +80: Average load imbalance: 14.6%. +80: The balanceable part of the MD step is 10%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.4%. 80: -80: NOTE: 45 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options 80: -80: NOTE: 45 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options -80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/2 (11 ms) +80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/2 (21 ms) 80: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/3 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: @@ -299545,56 +299661,31 @@ 80: and should not be used for new production simulations (in our opinion). 80: We recommend using the C-rescale barostat instead. 80: -80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: -80: You have set rlist larger than the interaction cut-off, but you also have -80: verlet-buffer-tolerance > 0. Will set rlist using -80: verlet-buffer-tolerance. -80: -80: -80: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: -80: The Berendsen barostat does not generate any strictly correct ensemble, -80: and should not be used for new production simulations (in our opinion). -80: We recommend using the C-rescale barostat instead. -80: -80: Setting the LD random seed to -268978226 -80: Setting the LD random seed to -1157759090 -80: +80: Setting the LD random seed to -1098917955 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: 80: Generated 3 of the 3 1-4 parameter combinations -80: Generated 3 of the 3 non-bonded parameter combinations -80: -80: Generated 3 of the 3 1-4 parameter combinations -80: -80: Excluding 2 bonded neighbours molecule type 'SOL' 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: Generating 1-4 interactions: fudge = 0.5 -80: Generating 1-4 interactions: fudge = 0.5 -80: -80: Setting gen_seed to -838860802 -80: -80: Setting gen_seed to 2136618991 80: -80: Velocities were taken from a Maxwell distribution at 298 K +80: Setting gen_seed to 1533933529 80: 80: Velocities were taken from a Maxwell distribution at 278 K -80: Number of degrees of freedom in T-Coupling group System is 9.00 -80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: Setting the LD random seed to -475013511 80: +80: Generated 3 of the 3 non-bonded parameter combinations 80: -80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +80: Generated 3 of the 3 1-4 parameter combinations 80: -80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +80: Setting gen_seed to -46681601 80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: 80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 80: @@ -299602,13 +299693,21 @@ 80: 80: This run will generate roughly 0 Mb of data 80: -80: This run will generate roughly 0 Mb of data +80: Velocities were taken from a Maxwell distribution at 298 K +80: +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: +80: You have set rlist larger than the interaction cut-off, but you also have +80: verlet-buffer-tolerance > 0. Will set rlist using +80: verlet-buffer-tolerance. 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: -80: You are using a plain Coulomb cut-off, which might produce artifacts. -80: You might want to consider using PME electrostatics. 80: +80: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: +80: The Berendsen barostat does not generate any strictly correct ensemble, +80: and should not be used for new production simulations (in our opinion). +80: We recommend using the C-rescale barostat instead. 80: +80: Generating 1-4 interactions: fudge = 0.5 +80: Number of degrees of freedom in T-Coupling group System is 9.00 80: 80: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -299619,27 +299718,44 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING +80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: +80: You are using a plain Coulomb cut-off, which might produce artifacts. +80: You might want to consider using PME electrostatics. +80: +80: 80: 80: There were 2 NOTEs 80: 80: There was 1 WARNING +80: +80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +80: +80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: +80: This run will generate roughly 0 Mb of data 80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -80: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 80: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +80: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: 80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: -80: This is simulation 1 out of 2 running as a composite GROMACS -80: multi-simulation job. Setup for this simulation: -80: -80: Using 2 MPI processes 80: This is simulation 0 out of 2 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 2 MPI processes 80: Using 1 OpenMP thread per MPI process 80: +80: This is simulation 1 out of 2 running as a composite GROMACS +80: multi-simulation job. Setup for this simulation: +80: +80: Using 2 MPI processes 80: Using 1 OpenMP thread per MPI process 80: 80: @@ -299664,31 +299780,31 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 0.3%. -80: The balanceable part of the MD step is 4%, load imbalance is computed from this. +80: Average load imbalance: 0.4%. +80: The balanceable part of the MD step is 10%, load imbalance is computed from this. 80: Part of the total run time spent waiting due to load imbalance: 0.0%. 80: 80: +80: NOTE: 46 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options +80: 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 0.2%. -80: The balanceable part of the MD step is 4%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.0%. -80: +80: Average load imbalance: 17.3%. +80: The balanceable part of the MD step is 9%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.6%. 80: -80: NOTE: 42 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options 80: -80: NOTE: 42 % of the run time was spent communicating energies, +80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options -80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/3 (12 ms) -80: [----------] 4 tests from WithDifferentControlVariables/ReplicaExchangeEnsembleTest (53 ms total) +80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/3 (14 ms) +80: [----------] 4 tests from WithDifferentControlVariables/ReplicaExchangeEnsembleTest (87 ms total) 80: 80: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest 80: [ RUN ] InNvt/ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. @@ -299700,39 +299816,39 @@ 80: verlet-buffer-tolerance. 80: 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: -80: Setting the LD random seed to -605081602 -80: Setting the LD random seed to -269616197 -80: Setting the LD random seed to -75540494 -80: Setting the LD random seed to -1880097042 -80: Generating 1-4 interactions: fudge = 0.5 -80: Generating 1-4 interactions: fudge = 0.5 -80: Generating 1-4 interactions: fudge = 0.5 -80: Generating 1-4 interactions: fudge = 0.5 +80: Setting the LD random seed to 1005174655 +80: Setting the LD random seed to -1064961 +80: Setting the LD random seed to -142614837 +80: Setting the LD random seed to -174082177 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: -80: Generated 3 of the 3 1-4 parameter combinations -80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: 80: Generated 3 of the 3 1-4 parameter combinations 80: +80: Generated 3 of the 3 1-4 parameter combinations +80: Generating 1-4 interactions: fudge = 0.5 +80: Generating 1-4 interactions: fudge = 0.5 +80: Generating 1-4 interactions: fudge = 0.5 +80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: 80: Generated 3 of the 3 1-4 parameter combinations 80: 80: Generated 3 of the 3 non-bonded parameter combinations +80: Generating 1-4 interactions: fudge = 0.5 80: 80: Generated 3 of the 3 1-4 parameter combinations 80: @@ -299744,36 +299860,34 @@ 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: Setting gen_seed to -1312694401 +80: Setting gen_seed to -1127224324 80: -80: Velocities were taken from a Maxwell distribution at 288 K +80: Velocities were taken from a Maxwell distribution at 268 K 80: -80: Setting gen_seed to -538018833 80: -80: Velocities were taken from a Maxwell distribution at 278 K +80: Setting gen_seed to 1597962861 80: -80: Setting gen_seed to -855916577 +80: Setting gen_seed to 1054255805 80: +80: Velocities were taken from a Maxwell distribution at 278 K 80: Velocities were taken from a Maxwell distribution at 298 K +80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: Number of degrees of freedom in T-Coupling group System is 9.00 80: -80: Setting gen_seed to -1161955859 -80: -80: Velocities were taken from a Maxwell distribution at 268 K +80: Setting gen_seed to -889753793 80: -80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +80: Velocities were taken from a Maxwell distribution at 288 K 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +80: Number of degrees of freedom in T-Coupling group System is 9.00 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -80: Number of degrees of freedom in T-Coupling group System is 9.00 -80: Number of degrees of freedom in T-Coupling group System is 9.00 -80: Number of degrees of freedom in T-Coupling group System is 9.00 -80: Number of degrees of freedom in T-Coupling group System is 9.00 80: 80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 80: 80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: @@ -299786,25 +299900,20 @@ 80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: -80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm -80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm -80: +80: Number of degrees of freedom in T-Coupling group System is 9.00 80: -80: This run will generate roughly 0 Mb of data +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +80: You are using a plain Coulomb cut-off, which might produce artifacts. +80: You might want to consider using PME electrostatics. 80: -80: This run will generate roughly 0 Mb of data 80: -80: This run will generate roughly 0 Mb of data -80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: -80: This run will generate roughly 0 Mb of data +80: There were 2 NOTEs 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. 80: You might want to consider using PME electrostatics. 80: @@ -299812,6 +299921,8 @@ 80: 80: There were 2 NOTEs 80: +80: This run will generate roughly 0 Mb of data +80: 80: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. 80: You might want to consider using PME electrostatics. @@ -299820,15 +299931,20 @@ 80: 80: There were 2 NOTEs 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -80: You are using a plain Coulomb cut-off, which might produce artifacts. -80: You might want to consider using PME electrostatics. +80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: +80: This run will generate roughly 0 Mb of data +80: This run will generate roughly 0 Mb of data 80: +80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: -80: There were 2 NOTEs +80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: +80: This run will generate roughly 0 Mb of data +80: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. 80: You might want to consider using PME electrostatics. 80: @@ -299836,10 +299952,10 @@ 80: 80: There were 2 NOTEs 80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -80: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -80: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 80: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 80: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +80: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +80: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 80: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 80: 80: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 @@ -299852,24 +299968,24 @@ 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process -80: This is simulation 2 out of 4 running as a composite GROMACS -80: multi-simulation job. Setup for this simulation: -80: -80: Using 1 MPI process -80: This is simulation 3 out of 4 running as a composite GROMACS -80: multi-simulation job. Setup for this simulation: +80: Using 1 OpenMP thread 80: -80: Using 1 MPI process 80: This is simulation 1 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process 80: Using 1 OpenMP thread 80: -80: Using 1 OpenMP thread +80: This is simulation 2 out of 4 running as a composite GROMACS +80: multi-simulation job. Setup for this simulation: 80: +80: Using 1 MPI process 80: Using 1 OpenMP thread 80: +80: This is simulation 3 out of 4 running as a composite GROMACS +80: multi-simulation job. Setup for this simulation: +80: +80: Using 1 MPI process 80: Using 1 OpenMP thread 80: 80: @@ -299901,9 +300017,9 @@ 80: starting mdrun 'spc2' 80: 100 steps, 0.1 ps. 80: -80: Step 4: Run time exceeded 0.000 hours, will terminate the run within 400 steps +80: Step 3: Run time exceeded 0.000 hours, will terminate the run within 400 steps 80: -80: Step 4: Run time exceeded 0.000 hours, will terminate the run within 400 steps +80: Step 3: Run time exceeded 0.000 hours, will terminate the run within 400 steps 80: 80: Step 4: Run time exceeded 0.000 hours, will terminate the run within 400 steps 80: @@ -299917,20 +300033,20 @@ 80: 80: Writing final coordinates. 80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -80: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 80: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 80: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +80: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 80: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 80: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 80: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 80: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 80: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps -80: Changing nstlist from 10 to 25, rlist from 0.737 to 0.812 -80: 80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: 80: Changing nstlist from 10 to 25, rlist from 0.737 to 0.812 80: +80: Changing nstlist from 10 to 25, rlist from 0.737 to 0.812 +80: 80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: 80: @@ -299939,21 +300055,17 @@ 80: 80: Using 1 MPI process 80: -80: This is simulation 2 out of 4 running as a composite GROMACS +80: This is simulation 3 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process -80: Using 1 OpenMP thread 80: -80: -80: This is simulation 3 out of 4 running as a composite GROMACS +80: This is simulation 0 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process -80: Using 1 OpenMP thread 80: -80: -80: This is simulation 0 out of 4 running as a composite GROMACS +80: This is simulation 2 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process @@ -299961,6 +300073,10 @@ 80: 80: Using 1 OpenMP thread 80: +80: Using 1 OpenMP thread +80: +80: Using 1 OpenMP thread +80: 80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. @@ -299997,13 +300113,13 @@ 80: Writing final coordinates. 80: 80: Writing final coordinates. -80: [ OK ] InNvt/ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (87 ms) -80: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (87 ms total) +80: [ OK ] InNvt/ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (33 ms) +80: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (33 ms total) 80: 80: [----------] Global test environment tear-down -80: [==========] 5 tests from 2 test suites ran. (251 ms total) +80: [==========] 5 tests from 2 test suites ran. (281 ms total) 80: [ PASSED ] 5 tests. -80/96 Test #80: MdrunMultiSimReplexTests ..................... Passed 0.54 sec +80/96 Test #80: MdrunMultiSimReplexTests ..................... Passed 0.58 sec test 81 Start 81: MdrunMultiSimReplexEquivalenceTests @@ -300021,19 +300137,19 @@ 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. @@ -300049,31 +300165,37 @@ 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: -81: Generated 330891 of the 330891 1-4 parameter combinations -81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Excluding 2 bonded neighbours molecule type 'SOL' +81: Velocities were taken from a Maxwell distribution at 268 K +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: Velocities were taken from a Maxwell distribution at 288 K +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. 81: -81: Velocities were taken from a Maxwell distribution at 268 K 81: -81: Generated 330891 of the 330891 1-4 parameter combinations 81: -81: Excluding 2 bonded neighbours molecule type 'SOL' +81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: -81: Velocities were taken from a Maxwell distribution at 298 K +81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data +81: +81: There were 2 NOTEs 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 278 K +81: Velocities were taken from a Maxwell distribution at 288 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: @@ -300081,8 +300203,6 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: This run will generate roughly 0 Mb of data -81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. @@ -300091,23 +300211,13 @@ 81: 81: There were 2 NOTEs 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. -81: -81: -81: -81: There were 2 NOTEs -81: -81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm +81: This run will generate roughly 0 Mb of data 81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm +81: Generated 330891 of the 330891 1-4 parameter combinations 81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: This run will generate roughly 0 Mb of data +81: Velocities were taken from a Maxwell distribution at 298 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -300127,6 +300237,12 @@ 81: 81: 81: There were 2 NOTEs +81: +81: Generated 330891 of the 330891 1-4 parameter combinations +81: +81: Excluding 2 bonded neighbours molecule type 'SOL' +81: +81: Velocities were taken from a Maxwell distribution at 278 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -300148,9 +300264,9 @@ 81: There were 2 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -81: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 @@ -300167,23 +300283,23 @@ 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process -81: This is simulation 3 out of 4 running as a composite GROMACS -81: multi-simulation job. Setup for this simulation: -81: -81: Using 1 MPI process +81: Using 1 OpenMP thread 81: This is simulation 2 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process 81: Using 1 OpenMP thread 81: -81: Using 1 OpenMP thread +81: This is simulation 3 out of 4 running as a composite GROMACS +81: multi-simulation job. Setup for this simulation: 81: +81: Using 1 MPI process 81: Using 1 OpenMP thread 81: 81: Using 1 OpenMP thread 81: 81: +81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. @@ -300228,7 +300344,7 @@ 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_1RanksPerSim_s (261 ms) +81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_1RanksPerSim_s (358 ms) 81: [ RUN ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: @@ -300245,13 +300361,13 @@ 81: system, you can probably ignore this warning. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating @@ -300259,13 +300375,13 @@ 81: system, you can probably ignore this warning. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating @@ -300273,13 +300389,13 @@ 81: system, you can probably ignore this warning. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating @@ -300287,46 +300403,27 @@ 81: system, you can probably ignore this warning. 81: 81: Generated 330891 of the 330891 non-bonded parameter combinations -81: Generated 330891 of the 330891 non-bonded parameter combinations -81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 +81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 +81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: -81: Generated 330891 of the 330891 1-4 parameter combinations -81: -81: Excluding 2 bonded neighbours molecule type 'SOL' -81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 288 K -81: -81: Velocities were taken from a Maxwell distribution at 268 K -81: -81: Generated 330891 of the 330891 1-4 parameter combinations +81: Velocities were taken from a Maxwell distribution at 298 K 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Excluding 2 bonded neighbours molecule type 'SOL' -81: -81: Velocities were taken from a Maxwell distribution at 298 K -81: -81: Velocities were taken from a Maxwell distribution at 278 K -81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: Velocities were taken from a Maxwell distribution at 268 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. -81: -81: -81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm @@ -300337,6 +300434,17 @@ 81: 81: This run will generate roughly 0 Mb of data 81: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. +81: +81: +81: +81: There were 2 NOTEs +81: +81: There was 1 WARNING +81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm @@ -300345,8 +300453,6 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: This run will generate roughly 0 Mb of data -81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. @@ -300357,15 +300463,20 @@ 81: 81: There was 1 WARNING 81: -81: There were 2 NOTEs +81: This run will generate roughly 0 Mb of data 81: -81: There was 1 WARNING -81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: Generated 330891 of the 330891 1-4 parameter combinations +81: +81: Excluding 2 bonded neighbours molecule type 'SOL' +81: +81: Velocities were taken from a Maxwell distribution at 288 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. +81: 81: -81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: @@ -300375,23 +300486,28 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm +81: This run will generate roughly 0 Mb of data 81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: There were 2 NOTEs 81: -81: This run will generate roughly 0 Mb of data +81: There was 1 WARNING 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. +81: Generated 330891 of the 330891 1-4 parameter combinations 81: +81: Excluding 2 bonded neighbours molecule type 'SOL' 81: +81: Velocities were taken from a Maxwell distribution at 278 K +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: There were 2 NOTEs +81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: -81: There was 1 WARNING +81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: @@ -300403,25 +300519,27 @@ 81: 81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: +81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +81: +81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +81: 81: This is simulation 1 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process -81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 -81: -81: This is simulation 2 out of 4 running as a composite GROMACS +81: Using 1 OpenMP thread This is simulation 2 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process -81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +81: Using 1 OpenMP thread 81: 81: This is simulation 3 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: @@ -300435,9 +300553,7 @@ 81: Using 1 MPI process 81: Using 1 OpenMP thread 81: -81: Using 1 OpenMP thread 81: -81: Using 1 OpenMP thread 81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus @@ -300483,7 +300599,7 @@ 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s (235 ms) +81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s (336 ms) 81: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: @@ -300508,24 +300624,24 @@ 81: 1 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: @@ -300542,31 +300658,15 @@ 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Generated 330891 of the 330891 1-4 parameter combinations -81: 81: Velocities were taken from a Maxwell distribution at 288 K 81: -81: Excluding 2 bonded neighbours molecule type 'SOL' -81: -81: Velocities were taken from a Maxwell distribution at 298 K -81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 278 K +81: Velocities were taken from a Maxwell distribution at 268 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data -81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. @@ -300574,7 +300674,6 @@ 81: 81: 81: There were 3 NOTEs -81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: @@ -300585,20 +300684,31 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm +81: +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: 81: There were 3 NOTEs +81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 268 K +81: Velocities were taken from a Maxwell distribution at 298 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -300609,24 +300719,22 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: This run will generate roughly 0 Mb of data -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: 81: There were 3 NOTEs -81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. +81: This run will generate roughly 0 Mb of data 81: +81: Generated 330891 of the 330891 1-4 parameter combinations 81: +81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: There were 3 NOTEs +81: Velocities were taken from a Maxwell distribution at 278 K +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: @@ -300636,6 +300744,14 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. +81: +81: +81: +81: There were 3 NOTEs +81: 81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -300648,32 +300764,32 @@ 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 -81: -81: This is simulation 3 out of 4 running as a composite GROMACS +81: This is simulation 0 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process -81: This is simulation 1 out of 4 running as a composite GROMACS +81: Using 1 OpenMP thread +81: +81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +81: +81: This is simulation 2 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process 81: Using 1 OpenMP thread 81: -81: This is simulation 0 out of 4 running as a composite GROMACS +81: This is simulation 1 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process 81: Using 1 OpenMP thread 81: -81: This is simulation 2 out of 4 running as a composite GROMACS +81: This is simulation 3 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process 81: Using 1 OpenMP thread 81: -81: Using 1 OpenMP thread -81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. @@ -300718,21 +300834,21 @@ 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s (255 ms) +81: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s (409 ms) 81: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: -81: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating @@ -300740,18 +300856,18 @@ 81: system, you can probably ignore this warning. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: -81: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating @@ -300759,18 +300875,18 @@ 81: system, you can probably ignore this warning. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: -81: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating @@ -300778,18 +300894,18 @@ 81: system, you can probably ignore this warning. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: -81: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating @@ -300797,9 +300913,9 @@ 81: system, you can probably ignore this warning. 81: 81: Generated 330891 of the 330891 non-bonded parameter combinations -81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 +81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations @@ -300809,10 +300925,10 @@ 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Generated 330891 of the 330891 1-4 parameter combinations -81: 81: Velocities were taken from a Maxwell distribution at 298 K 81: +81: Generated 330891 of the 330891 1-4 parameter combinations +81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: 81: Velocities were taken from a Maxwell distribution at 268 K @@ -300824,16 +300940,6 @@ 81: Velocities were taken from a Maxwell distribution at 288 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data -81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. @@ -300843,7 +300949,6 @@ 81: There were 3 NOTEs 81: 81: There was 1 WARNING -81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: @@ -300855,6 +300960,17 @@ 81: 81: This run will generate roughly 0 Mb of data 81: +81: Generated 330891 of the 330891 1-4 parameter combinations +81: +81: Excluding 2 bonded neighbours molecule type 'SOL' +81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: +81: Velocities were taken from a Maxwell distribution at 278 K +81: +81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm +81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. @@ -300864,17 +300980,13 @@ 81: There were 3 NOTEs 81: 81: There was 1 WARNING -81: Number of degrees of freedom in T-Coupling group System is 27.00 -81: -81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -300886,11 +300998,15 @@ 81: 81: There was 1 WARNING 81: -81: Generated 330891 of the 330891 1-4 parameter combinations +81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: -81: Excluding 2 bonded neighbours molecule type 'SOL' +81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: -81: Velocities were taken from a Maxwell distribution at 278 K +81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -300914,9 +301030,9 @@ 81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -81: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 @@ -300925,11 +301041,12 @@ 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: This is simulation 3 out of 4 running as a composite GROMACS +81: This is simulation 1 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process -81: This is simulation 1 out of 4 running as a composite GROMACS +81: Using 1 OpenMP thread +81: This is simulation 2 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process @@ -300941,13 +301058,12 @@ 81: Using 1 MPI process 81: Using 1 OpenMP thread 81: -81: This is simulation 2 out of 4 running as a composite GROMACS +81: This is simulation 3 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process 81: Using 1 OpenMP thread 81: -81: Using 1 OpenMP thread 81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus @@ -300993,7 +301109,7 @@ 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s (281 ms) +81: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s (260 ms) 81: [ RUN ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_2RanksPerSim_s 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: @@ -301016,34 +301132,34 @@ 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Generated 330891 of the 330891 1-4 parameter combinations -81: -81: Velocities were taken from a Maxwell distribution at 298 K -81: -81: Excluding 2 bonded neighbours molecule type 'SOL' -81: 81: Velocities were taken from a Maxwell distribution at 278 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. +81: +81: +81: +81: There were 2 NOTEs +81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. +81: This run will generate roughly 0 Mb of data 81: +81: Generated 330891 of the 330891 1-4 parameter combinations 81: +81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: There were 2 NOTEs +81: Velocities were taken from a Maxwell distribution at 298 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: This run will generate roughly 0 Mb of data -81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm @@ -301052,15 +301168,15 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: This run will generate roughly 0 Mb of data -81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: 81: There were 2 NOTEs +81: +81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -301068,11 +301184,11 @@ 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: This is simulation 1 out of 2 running as a composite GROMACS +81: This is simulation 0 out of 2 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 2 MPI processes -81: This is simulation 0 out of 2 running as a composite GROMACS +81: This is simulation 1 out of 2 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 2 MPI processes @@ -301102,8 +301218,8 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 0.7%. -81: The balanceable part of the MD step is 43%, load imbalance is computed from this. +81: Average load imbalance: 0.6%. +81: The balanceable part of the MD step is 45%, load imbalance is computed from this. 81: Part of the total run time spent waiting due to load imbalance: 0.3%. 81: 81: @@ -301111,23 +301227,23 @@ 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. 81: Average load imbalance: 0.7%. -81: The balanceable part of the MD step is 43%, load imbalance is computed from this. +81: The balanceable part of the MD step is 46%, load imbalance is computed from this. 81: Part of the total run time spent waiting due to load imbalance: 0.3%. 81: 81: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_2RanksPerSim_s (672 ms) +81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_2RanksPerSim_s (269 ms) 81: [ RUN ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +81: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating @@ -301135,13 +301251,13 @@ 81: system, you can probably ignore this warning. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +81: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating @@ -301158,12 +301274,6 @@ 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: 81: Velocities were taken from a Maxwell distribution at 298 K -81: -81: Generated 330891 of the 330891 1-4 parameter combinations -81: -81: Excluding 2 bonded neighbours molecule type 'SOL' -81: -81: Velocities were taken from a Maxwell distribution at 278 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -301174,17 +301284,23 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: This run will generate roughly 0 Mb of data +81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 2 NOTEs 81: 81: There was 1 WARNING +81: +81: Generated 330891 of the 330891 1-4 parameter combinations +81: +81: Excluding 2 bonded neighbours molecule type 'SOL' +81: +81: Velocities were taken from a Maxwell distribution at 278 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -301247,23 +301363,23 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 0.4%. -81: The balanceable part of the MD step is 47%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.2%. +81: Average load imbalance: 1.7%. +81: The balanceable part of the MD step is 38%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.7%. 81: 81: 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 0.7%. -81: The balanceable part of the MD step is 47%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.3%. +81: Average load imbalance: 2.9%. +81: The balanceable part of the MD step is 43%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 1.2%. 81: 81: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s (419 ms) +81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s (256 ms) 81: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: @@ -301296,7 +301412,7 @@ 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 278 K +81: Velocities were taken from a Maxwell distribution at 298 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -301307,7 +301423,9 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +81: This run will generate roughly 0 Mb of data +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: @@ -301315,13 +301433,11 @@ 81: 81: There were 3 NOTEs 81: -81: This run will generate roughly 0 Mb of data -81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 298 K +81: Velocities were taken from a Maxwell distribution at 278 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -301332,15 +301448,15 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +81: This run will generate roughly 0 Mb of data +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: 81: There were 3 NOTEs -81: -81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -301382,37 +301498,37 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 0.7%. -81: The balanceable part of the MD step is 45%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.3%. +81: Average load imbalance: 0.4%. +81: The balanceable part of the MD step is 40%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.2%. 81: 81: 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 0.6%. +81: Average load imbalance: 1.5%. 81: The balanceable part of the MD step is 46%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.3%. +81: Part of the total run time spent waiting due to load imbalance: 0.7%. 81: 81: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s (405 ms) +81: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s (245 ms) 81: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: -81: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +81: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating @@ -301420,18 +301536,18 @@ 81: system, you can probably ignore this warning. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: -81: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +81: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating @@ -301450,21 +301566,11 @@ 81: Velocities were taken from a Maxwell distribution at 298 K 81: 81: Generated 330891 of the 330891 1-4 parameter combinations -81: Number of degrees of freedom in T-Coupling group System is 27.00 -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. -81: -81: -81: -81: There were 3 NOTEs -81: -81: There was 1 WARNING 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: 81: Velocities were taken from a Maxwell distribution at 278 K +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: @@ -301475,6 +301581,16 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. +81: +81: +81: +81: There were 3 NOTEs +81: +81: There was 1 WARNING 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: @@ -301507,13 +301623,13 @@ 81: multi-simulation job. Setup for this simulation: 81: 81: Using 2 MPI processes -81: Using 1 OpenMP thread per MPI process 81: This is simulation 1 out of 2 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 2 MPI processes 81: Using 1 OpenMP thread per MPI process 81: +81: Using 1 OpenMP thread per MPI process 81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus @@ -301526,9 +301642,9 @@ 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. 81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. +81: 16 steps, 0.0 ps. 81: 81: Writing final coordinates. 81: @@ -301536,26 +301652,25 @@ 81: 81: 81: Dynamic load balancing report: -81: DLB was turned on during the run due to measured imbalance. -81: Average load imbalance: 5.3%. -81: The balanceable part of the MD step is 44%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 2.3%. -81: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +81: DLB was off during the run due to low measured imbalance. +81: Average load imbalance: 1.0%. +81: The balanceable part of the MD step is 42%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.4%. 81: 81: 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 1.2%. -81: The balanceable part of the MD step is 34%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.4%. +81: Average load imbalance: 0.5%. +81: The balanceable part of the MD step is 38%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.2%. 81: 81: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s (244 ms) -81: [----------] 8 tests from LF/ReplicaExchangeTest (2778 ms total) +81: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s (264 ms) +81: [----------] 8 tests from LF/ReplicaExchangeTest (2403 ms total) 81: 81: [----------] 2 tests from VV/ReplicaExchangeTest 81: [ RUN ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s @@ -301566,13 +301681,13 @@ 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. @@ -301584,8 +301699,8 @@ 81: verlet-buffer-tolerance. 81: 81: Generated 330891 of the 330891 non-bonded parameter combinations -81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 +81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 @@ -301597,13 +301712,15 @@ 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: 81: Velocities were taken from a Maxwell distribution at 298 K +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: Generated 330891 of the 330891 1-4 parameter combinations +81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: -81: Excluding 2 bonded neighbours molecule type 'SOL' +81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: -81: Velocities were taken from a Maxwell distribution at 268 K -81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -301611,17 +301728,21 @@ 81: 81: 81: +81: This run will generate roughly 0 Mb of data +81: 81: There were 2 NOTEs 81: -81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +81: Generated 330891 of the 330891 1-4 parameter combinations 81: -81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm +81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm +81: Velocities were taken from a Maxwell distribution at 278 K 81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: Generated 330891 of the 330891 1-4 parameter combinations 81: -81: This run will generate roughly 0 Mb of data +81: Excluding 2 bonded neighbours molecule type 'SOL' +81: +81: Velocities were taken from a Maxwell distribution at 268 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -301634,25 +301755,13 @@ 81: 81: This run will generate roughly 0 Mb of data 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: 81: There were 2 NOTEs -81: -81: Generated 330891 of the 330891 1-4 parameter combinations -81: -81: Excluding 2 bonded neighbours molecule type 'SOL' -81: -81: Velocities were taken from a Maxwell distribution at 278 K -81: -81: Generated 330891 of the 330891 1-4 parameter combinations -81: -81: Excluding 2 bonded neighbours molecule type 'SOL' -81: -81: Velocities were taken from a Maxwell distribution at 288 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -301663,7 +301772,7 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: @@ -301672,6 +301781,12 @@ 81: This run will generate roughly 0 Mb of data 81: 81: There were 2 NOTEs +81: +81: Generated 330891 of the 330891 1-4 parameter combinations +81: +81: Excluding 2 bonded neighbours molecule type 'SOL' +81: +81: Velocities were taken from a Maxwell distribution at 288 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -301688,9 +301803,9 @@ 81: 81: 81: -81: There were 2 NOTEs -81: 81: This run will generate roughly 0 Mb of data +81: +81: There were 2 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -301698,34 +301813,34 @@ 81: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: This is simulation 2 out of 4 running as a composite GROMACS -81: multi-simulation job. Setup for this simulation: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: This is simulation 0 out of 4 running as a composite GROMACS -81: multi-simulation job. Setup for this simulation: +81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: Using 1 MPI process 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: This is simulation 1 out of 4 running as a composite GROMACS +81: This is simulation 3 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process 81: Using 1 OpenMP thread 81: -81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 -81: -81: This is simulation 3 out of 4 running as a composite GROMACS +81: This is simulation 1 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process 81: Using 1 OpenMP thread 81: +81: This is simulation 0 out of 4 running as a composite GROMACS +81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process 81: Using 1 OpenMP thread 81: +81: This is simulation 2 out of 4 running as a composite GROMACS +81: multi-simulation job. Setup for this simulation: +81: +81: Using 1 MPI process 81: Using 1 OpenMP thread 81: 81: @@ -301772,16 +301887,16 @@ 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s (380 ms) +81: [ OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s (322 ms) 81: [ RUN ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. @@ -301796,13 +301911,15 @@ 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: 81: Velocities were taken from a Maxwell distribution at 298 K +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: Generated 330891 of the 330891 1-4 parameter combinations +81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: -81: Excluding 2 bonded neighbours molecule type 'SOL' +81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: -81: Velocities were taken from a Maxwell distribution at 278 K -81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -301812,6 +301929,15 @@ 81: 81: There were 2 NOTEs 81: +81: This run will generate roughly 0 Mb of data +81: +81: Generated 330891 of the 330891 1-4 parameter combinations +81: +81: Excluding 2 bonded neighbours molecule type 'SOL' +81: +81: Velocities were taken from a Maxwell distribution at 278 K +81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm @@ -301820,43 +301946,32 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: This run will generate roughly 0 Mb of data -81: Number of degrees of freedom in T-Coupling group System is 27.00 -81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: -81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: There were 2 NOTEs 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 2 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: This is simulation 0 out of 2 running as a composite GROMACS -81: multi-simulation job. Setup for this simulation: -81: -81: Using 2 MPI processes 81: This is simulation 1 out of 2 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 2 MPI processes 81: Using 1 OpenMP thread per MPI process 81: +81: This is simulation 0 out of 2 running as a composite GROMACS +81: multi-simulation job. Setup for this simulation: +81: +81: Using 2 MPI processes 81: Using 1 OpenMP thread per MPI process 81: 81: @@ -301881,29 +301996,29 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 0.8%. -81: The balanceable part of the MD step is 35%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.3%. +81: Average load imbalance: 1.1%. +81: The balanceable part of the MD step is 34%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.4%. 81: 81: 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 0.8%. -81: The balanceable part of the MD step is 35%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.3%. +81: Average load imbalance: 0.5%. +81: The balanceable part of the MD step is 34%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.2%. 81: 81: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s (279 ms) -81: [----------] 2 tests from VV/ReplicaExchangeTest (661 ms total) +81: [ OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s (247 ms) +81: [----------] 2 tests from VV/ReplicaExchangeTest (570 ms total) 81: 81: [----------] Global test environment tear-down -81: [==========] 10 tests from 2 test suites ran. (3546 ms total) +81: [==========] 10 tests from 2 test suites ran. (3145 ms total) 81: [ PASSED ] 10 tests. -81/96 Test #81: MdrunMultiSimReplexEquivalenceTests .......... Passed 3.83 sec +81/96 Test #81: MdrunMultiSimReplexEquivalenceTests .......... Passed 3.45 sec test 82 Start 82: MdrunMpi1RankPmeTests @@ -301913,7 +302028,7 @@ 82: [==========] Running 19 tests from 1 test suite. 82: [----------] Global test environment set-up. 82: [----------] 19 tests from ReproducesEnergies/PmeTest -82: Setting the LD random seed to -134323714 +82: Setting the LD random seed to -1208008705 82: 82: Generated 8 of the 10 non-bonded parameter combinations 82: @@ -301959,7 +302074,7 @@ 82: For a correct single-point energy evaluation with nsteps = 0, use 82: continuation = yes to avoid constraining the input coordinates. 82: -82: Setting the LD random seed to -142746761 +82: Setting the LD random seed to -1610614914 82: 82: Generated 8 of the 10 non-bonded parameter combinations 82: @@ -301970,6 +302085,13 @@ 82: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/spc-and-methanol.gro' 82: 82: Searching the wall atom type(s) +82: Number of degrees of freedom in T-Coupling group rest is 13.00 +82: The integrator does not provide a ensemble temperature, there is no system ensemble temperature +82: +82: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: +82: NVE simulation: will use the initial temperature of 966.268 K for +82: determining the Verlet buffer size +82: 82: 82: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 82: @@ -301985,15 +302107,6 @@ 82: 82: Estimate for the relative computational load of the PME mesh part: 1.00 82: -82: This run will generate roughly 0 Mb of data -82: Number of degrees of freedom in T-Coupling group rest is 13.00 -82: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -82: -82: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: -82: NVE simulation: will use the initial temperature of 966.268 K for -82: determining the Verlet buffer size -82: -82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 82: The optimal PME mesh load for parallel simulations is below 0.5 82: and for highly parallel simulations between 0.25 and 0.33, @@ -302002,6 +302115,8 @@ 82: 82: 82: There were 3 NOTEs +82: +82: This run will generate roughly 0 Mb of data 82: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -302020,11 +302135,11 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.140 0.070 199.7 +82: Time: 0.045 0.023 199.2 82: (ns/day) (hour/ns) -82: Performance: 25.795 0.930 +82: Performance: 80.026 0.300 82: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_cpu.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (209 ms) +82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (163 ms) 82: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -302043,11 +302158,11 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.193 0.096 199.8 +82: Time: 0.022 0.011 198.4 82: (ns/day) (hour/ns) -82: Performance: 18.802 1.276 +82: Performance: 161.777 0.148 82: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_auto.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (102 ms) +82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (17 ms) 82: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu 82: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 82: Test is being skipped because: @@ -302088,11 +302203,11 @@ 82: 0 steps, 0.0 ps. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.003 0.001 193.3 +82: Time: 0.003 0.002 192.8 82: (ns/day) (hour/ns) -82: Performance: 58.234 0.412 +82: Performance: 54.185 0.443 82: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_0__pme_cpu.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (518 ms) +82: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (519 ms) 82: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu 82: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 82: Test is being skipped because: @@ -302190,11 +302305,11 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.044 0.022 199.1 +82: Time: 0.052 0.026 199.3 82: (ns/day) (hour/ns) -82: Performance: 82.778 0.290 +82: Performance: 69.366 0.346 82: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__tunepme__npme_0__pme_cpu.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (28 ms) +82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (32 ms) 82: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 82: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 82: Test is being skipped because: @@ -302211,10 +302326,10 @@ 82: Non-GPU build of GROMACS. 82: 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) -82: [----------] 19 tests from ReproducesEnergies/PmeTest (862 ms total) +82: [----------] 19 tests from ReproducesEnergies/PmeTest (735 ms total) 82: 82: [----------] Global test environment tear-down -82: [==========] 19 tests from 1 test suite ran. (901 ms total) +82: [==========] 19 tests from 1 test suite ran. (794 ms total) 82: [ PASSED ] 4 tests. 82: [ SKIPPED ] 15 tests, listed below: 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu @@ -302232,7 +302347,7 @@ 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu -82/96 Test #82: MdrunMpi1RankPmeTests ........................ Passed 1.18 sec +82/96 Test #82: MdrunMpi1RankPmeTests ........................ Passed 1.10 sec test 83 Start 83: MdrunMpi2RankPmeTests @@ -302242,7 +302357,7 @@ 83: [==========] Running 19 tests from 1 test suite. 83: [----------] Global test environment set-up. 83: [----------] 19 tests from ReproducesEnergies/PmeTest -83: Setting the LD random seed to -187697959 +83: Setting the LD random seed to 1006107591 83: 83: Generated 8 of the 10 non-bonded parameter combinations 83: @@ -302256,13 +302371,13 @@ 83: 83: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 83: +83: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K +83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 83: NVE simulation: will use the initial temperature of 1046.791 K for 83: determining the Verlet buffer size 83: 83: -83: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K -83: 83: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 83: 83: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm @@ -302288,7 +302403,7 @@ 83: For a correct single-point energy evaluation with nsteps = 0, use 83: continuation = yes to avoid constraining the input coordinates. 83: -83: Setting the LD random seed to -55074826 +83: Setting the LD random seed to -1140958398 83: 83: Generated 8 of the 10 non-bonded parameter combinations 83: @@ -302351,20 +302466,20 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 2.4%. -83: The balanceable part of the MD step is 9%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 0.2%. +83: Average load imbalance: 4.4%. +83: The balanceable part of the MD step is 12%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 0.5%. 83: 83: -83: NOTE: 21 % of the run time was spent communicating energies, +83: NOTE: 47 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.060 0.015 397.9 +83: Time: 0.519 0.130 399.7 83: (ns/day) (hour/ns) -83: Performance: 120.546 0.199 +83: Performance: 13.977 1.717 83: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_cpu.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (168 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (269 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -302385,20 +302500,20 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 1.9%. -83: The balanceable part of the MD step is 9%, load imbalance is computed from this. +83: Average load imbalance: 1.4%. +83: The balanceable part of the MD step is 12%, load imbalance is computed from this. 83: Part of the total run time spent waiting due to load imbalance: 0.2%. 83: 83: -83: NOTE: 19 % of the run time was spent communicating energies, +83: NOTE: 21 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.054 0.014 397.8 +83: Time: 0.044 0.011 397.6 83: (ns/day) (hour/ns) -83: Performance: 132.624 0.181 +83: Performance: 162.232 0.148 83: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_auto.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (20 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (17 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu (0 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_gpu @@ -302421,11 +302536,11 @@ 83: 0 steps, 0.0 ps. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.007 0.002 382.0 +83: Time: 0.004 0.001 374.4 83: (ns/day) (hour/ns) -83: Performance: 50.175 0.478 +83: Performance: 74.519 0.322 83: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_0__pme_cpu.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (501 ms) +83: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (497 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu (0 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_gpu @@ -302448,11 +302563,11 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 3.506 0.877 399.9 +83: Time: 0.050 0.013 394.2 83: (ns/day) (hour/ns) -83: Performance: 2.070 11.597 +83: Performance: 143.584 0.167 83: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_1__pme_cpu.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu (952 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu (102 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -302471,11 +302586,11 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 3.947 0.987 399.9 +83: Time: 0.049 0.012 395.5 83: (ns/day) (hour/ns) -83: Performance: 1.838 13.055 +83: Performance: 147.925 0.162 83: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_1__pme_auto.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto (992 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto (18 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_cpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_cpu (0 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_gpu @@ -302498,11 +302613,11 @@ 83: 0 steps, 0.0 ps. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.007 0.002 337.9 +83: Time: 0.007 0.002 337.0 83: (ns/day) (hour/ns) -83: Performance: 42.033 0.571 +83: Performance: 44.038 0.545 83: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_1__pme_cpu.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu (607 ms) +83: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu (386 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_cpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_cpu (0 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu @@ -302527,25 +302642,28 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 10.8%. -83: The balanceable part of the MD step is 1%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 0.1%. +83: Average load imbalance: 3.0%. +83: The balanceable part of the MD step is 12%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 0.3%. +83: 83: +83: NOTE: 25 % of the run time was spent communicating energies, +83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.481 0.120 399.7 +83: Time: 0.040 0.010 397.0 83: (ns/day) (hour/ns) -83: Performance: 15.077 1.592 +83: Performance: 181.313 0.132 83: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__tunepme__npme_0__pme_cpu.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (127 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (15 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu (0 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) -83: [----------] 19 tests from ReproducesEnergies/PmeTest (3374 ms total) +83: [----------] 19 tests from ReproducesEnergies/PmeTest (1308 ms total) 83: 83: [----------] Global test environment tear-down -83: [==========] 19 tests from 1 test suite ran. (3422 ms total) +83: [==========] 19 tests from 1 test suite ran. (1398 ms total) 83: [ PASSED ] 7 tests. 83: [ SKIPPED ] 12 tests, listed below: 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu @@ -302560,7 +302678,7 @@ 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu -83/96 Test #83: MdrunMpi2RankPmeTests ........................ Passed 3.70 sec +83/96 Test #83: MdrunMpi2RankPmeTests ........................ Passed 1.68 sec test 84 Start 84: MdrunCoordinationBasicTests1Rank @@ -302618,9 +302736,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.5 +84: Time: 0.016 0.016 99.6 84: (ns/day) (hour/ns) -84: Performance: 204.088 0.118 +84: Performance: 91.923 0.261 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -302668,9 +302786,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.0 +84: Time: 0.012 0.013 99.7 84: (ns/day) (hour/ns) -84: Performance: 310.482 0.077 +84: Performance: 117.122 0.205 84: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -302700,16 +302818,6 @@ 84: determining the Verlet buffer size 84: 84: -84: NOTE 5 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -84: COM removal frequency is set to (1). -84: Other settings require a global communication frequency of 4. -84: Note that this will require additional global communication steps, -84: which will reduce performance when using multiple ranks. -84: Consider setting nstcomm to a multiple of 4. -84: -84: -84: There were 5 NOTEs -84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -302719,6 +302827,16 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data +84: +84: NOTE 5 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +84: COM removal frequency is set to (1). +84: Other settings require a global communication frequency of 4. +84: Note that this will require additional global communication steps, +84: which will reduce performance when using multiple ranks. +84: Consider setting nstcomm to a multiple of 4. +84: +84: +84: There were 5 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used @@ -302733,9 +302851,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.028 0.028 99.8 +84: Time: 0.917 0.917 100.0 84: (ns/day) (hour/ns) -84: Performance: 52.605 0.456 +84: Performance: 1.601 14.991 84: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -302761,6 +302879,7 @@ 84: determining the Verlet buffer size 84: 84: +84: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_Peri 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -302770,8 +302889,7 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: -84: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +84: odicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: COM removal frequency is set to (1). 84: Other settings require a global communication frequency of 100. 84: Note that this will require additional global communication steps, @@ -302794,9 +302912,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.2 +84: Time: 1.028 1.028 100.0 84: (ns/day) (hour/ns) -84: Performance: 254.728 0.094 +84: Performance: 1.429 16.797 84: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: @@ -302822,8 +302940,7 @@ 84: determining the Verlet buffer size 84: 84: -84: -84: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriDetermining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: @@ -302832,7 +302949,8 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: odicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +84: +84: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: COM removal frequency is set to (1). 84: Other settings require a global communication frequency of 100. 84: Note that this will require additional global communication steps, @@ -302855,9 +302973,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.3 +84: Time: 0.839 0.839 100.0 84: (ns/day) (hour/ns) -84: Performance: 232.142 0.103 +84: Performance: 1.752 13.702 84: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: @@ -302876,6 +302994,12 @@ 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' +84: Number of degrees of freedom in T-Coupling group System is 33.00 +84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +84: NVE simulation: will use the initial temperature of 68.810 K for +84: determining the Verlet buffer size +84: 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: @@ -302886,12 +303010,6 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: Number of degrees of freedom in T-Coupling group System is 33.00 -84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -84: NVE simulation: will use the initial temperature of 68.810 K for -84: determining the Verlet buffer size -84: 84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: COM removal frequency is set to (1). @@ -302916,18 +303034,18 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.3 +84: Time: 1.166 1.166 100.0 84: (ns/day) (hour/ns) -84: Performance: 310.780 0.077 +84: Performance: 1.260 19.046 84: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -84: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (91 ms) -84: [----------] 1 test from BasicPropagators/PeriodicActionsTest (91 ms total) +84: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (4460 ms) +84: [----------] 1 test from BasicPropagators/PeriodicActionsTest (4460 ms total) 84: 84: [----------] Global test environment tear-down -84: [==========] 1 test from 1 test suite ran. (130 ms total) +84: [==========] 1 test from 1 test suite ran. (4511 ms total) 84: [ PASSED ] 1 test. -84/96 Test #84: MdrunCoordinationBasicTests1Rank ............. Passed 0.44 sec +84/96 Test #84: MdrunCoordinationBasicTests1Rank ............. Passed 4.80 sec test 85 Start 85: MdrunCoordinationBasicTests2Ranks @@ -302937,6 +303055,7 @@ 85: [==========] Running 1 test from 1 test suite. 85: [----------] Global test environment set-up. 85: [----------] 1 test from BasicPropagators/PeriodicActionsTest +85: [ RUN ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -302947,13 +303066,12 @@ 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: -85: [ RUN ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 85: Generated 1 of the 1 non-bonded parameter combinations -85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' +85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for @@ -302991,7 +303109,7 @@ 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 0.1%. -85: The balanceable part of the MD step is 56%, load imbalance is computed from this. +85: The balanceable part of the MD step is 57%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 0.1%. 85: 85: @@ -302999,9 +303117,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.368 0.184 199.7 +85: Time: 2.130 1.065 200.0 85: (ns/day) (hour/ns) -85: Performance: 7.979 3.008 +85: Performance: 1.379 17.407 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -303017,8 +303135,6 @@ 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -85: -85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -303026,6 +303142,8 @@ 85: determining the Verlet buffer size 85: 85: +85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -303054,23 +303172,23 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.2%. +85: Average load imbalance: 1.4%. 85: The balanceable part of the MD step is 51%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.1%. +85: Part of the total run time spent waiting due to load imbalance: 0.7%. 85: 85: -85: NOTE: 44 % of the run time was spent communicating energies, +85: NOTE: 50 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 196.1 +85: Time: 1.179 0.590 200.0 85: (ns/day) (hour/ns) -85: Performance: 293.390 0.082 -85: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +85: Performance: 2.490 9.637 85: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +85: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -303097,16 +303215,6 @@ 85: determining the Verlet buffer size 85: 85: -85: NOTE 5 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -85: COM removal frequency is set to (1). -85: Other settings require a global communication frequency of 4. -85: Note that this will require additional global communication steps, -85: which will reduce performance when using multiple ranks. -85: Consider setting nstcomm to a multiple of 4. -85: -85: -85: There were 5 NOTEs -85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -303116,6 +303224,16 @@ 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data +85: +85: NOTE 5 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +85: COM removal frequency is set to (1). +85: Other settings require a global communication frequency of 4. +85: Note that this will require additional global communication steps, +85: which will reduce performance when using multiple ranks. +85: Consider setting nstcomm to a multiple of 4. +85: +85: +85: There were 5 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used @@ -303135,24 +303253,24 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 5.2%. -85: The balanceable part of the MD step is 48%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.5%. +85: Average load imbalance: 6.1%. +85: The balanceable part of the MD step is 47%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.8%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 43 % of the run time was spent communicating energies, +85: NOTE: 50 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.006 0.003 195.2 +85: Time: 1.426 0.713 200.0 85: (ns/day) (hour/ns) -85: Performance: 441.556 0.054 +85: Performance: 2.060 11.648 85: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +85: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 2 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 3 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -303175,16 +303293,6 @@ 85: determining the Verlet buffer size 85: 85: -85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -85: -85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -85: -85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -85: -85: Note that mdrun will redetermine rlist based on the actual pair-list setup -85: -85: This run will generate roughly 0 Mb of data -85: 85: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: COM removal frequency is set to (1). 85: Other settings require a global communication frequency of 100. @@ -303194,6 +303302,16 @@ 85: 85: 85: There were 4 NOTEs +85: +85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +85: +85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +85: +85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +85: +85: Note that mdrun will redetermine rlist based on the actual pair-list setup +85: +85: This run will generate roughly 0 Mb of data 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used @@ -303212,20 +303330,19 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 4.6%. -85: The balanceable part of the MD step is 48%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.2%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 2.9%. +85: The balanceable part of the MD step is 45%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.3%. 85: 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 50 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.008 0.004 196.9 +85: Time: 2.079 1.040 200.0 85: (ns/day) (hour/ns) -85: Performance: 362.164 0.066 +85: Performance: 1.413 16.986 85: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file @@ -303246,6 +303363,8 @@ 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' +85: +85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -303253,8 +303372,6 @@ 85: determining the Verlet buffer size 85: 85: -85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -303291,21 +303408,21 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.7%. -85: The balanceable part of the MD step is 47%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.7%. +85: Average load imbalance: 2.5%. +85: The balanceable part of the MD step is 45%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.1%. 85: 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 50 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.032 0.016 199.3 +85: Time: 1.728 0.864 200.0 85: (ns/day) (hour/ns) -85: Performance: 92.369 0.260 -85: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +85: Performance: 1.700 14.121 85: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +85: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -303319,11 +303436,11 @@ 85: setting nstcomm equal to nstcalcenergy for less overhead 85: 85: Generated 1 of the 1 non-bonded parameter combinations +85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for @@ -303367,31 +303484,30 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 4.7%. -85: The balanceable part of the MD step is 49%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.3%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 2.2%. +85: The balanceable part of the MD step is 39%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.9%. 85: 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 50 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 196.9 +85: Time: 1.528 0.764 200.0 85: (ns/day) (hour/ns) -85: Performance: 233.714 0.103 +85: Performance: 1.922 12.484 85: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -85: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (254 ms) -85: [----------] 1 test from BasicPropagators/PeriodicActionsTest (254 ms total) +85: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (5846 ms) +85: [----------] 1 test from BasicPropagators/PeriodicActionsTest (5846 ms total) 85: 85: [----------] Global test environment tear-down -85: [==========] 1 test from 1 test suite ran. (294 ms total) +85: [==========] 1 test from 1 test suite ran. (5875 ms total) 85: [ PASSED ] 1 test. -85/96 Test #85: MdrunCoordinationBasicTests2Ranks ............ Passed 0.57 sec +85/96 Test #85: MdrunCoordinationBasicTests2Ranks ............ Passed 6.34 sec test 86 Start 86: MdrunCoordinationCouplingTests1Rank @@ -303449,9 +303565,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.4 +86: Time: 0.624 0.624 100.0 86: (ns/day) (hour/ns) -86: Performance: 212.684 0.113 +86: Performance: 2.354 10.198 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -303474,6 +303590,8 @@ 86: determining the Verlet buffer size 86: 86: +86: There were 3 NOTEs +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -303482,8 +303600,6 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: There were 3 NOTEs -86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -303499,9 +303615,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.4 +86: Time: 0.409 0.409 100.0 86: (ns/day) (hour/ns) -86: Performance: 196.404 0.122 +86: Performance: 3.590 6.686 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -303559,9 +303675,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.003 0.003 99.2 +86: Time: 0.029 0.029 99.8 86: (ns/day) (hour/ns) -86: Performance: 436.334 0.055 +86: Performance: 51.258 0.468 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -303587,16 +303703,6 @@ 86: determining the Verlet buffer size 86: 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 100. @@ -303606,6 +303712,16 @@ 86: 86: 86: There were 4 NOTEs +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -303620,9 +303736,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.4 +86: Time: 0.074 0.074 99.8 86: (ns/day) (hour/ns) -86: Performance: 273.391 0.088 +86: Performance: 19.921 1.205 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: @@ -303652,12 +303768,6 @@ 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 100. @@ -303667,6 +303777,12 @@ 86: 86: 86: There were 4 NOTEs +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -303681,9 +303797,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.5 +86: Time: 0.102 0.102 99.9 86: (ns/day) (hour/ns) -86: Performance: 249.386 0.096 +86: Performance: 14.426 1.664 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: @@ -303742,12 +303858,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.6 +86: Time: 0.009 0.009 99.5 86: (ns/day) (hour/ns) -86: Performance: 189.225 0.127 +86: Performance: 160.124 0.150 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (70 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1370 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -303804,9 +303920,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.3 +86: Time: 0.009 0.009 99.5 86: (ns/day) (hour/ns) -86: Performance: 273.914 0.088 +86: Performance: 159.721 0.150 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -303862,9 +303978,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.003 0.003 99.0 +86: Time: 0.005 0.005 99.3 86: (ns/day) (hour/ns) -86: Performance: 482.729 0.050 +86: Performance: 313.309 0.077 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -303922,9 +304038,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.004 0.004 99.2 +86: Time: 0.006 0.006 99.4 86: (ns/day) (hour/ns) -86: Performance: 359.135 0.067 +86: Performance: 228.661 0.105 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -303949,6 +304065,12 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +86: NVE simulation: will use the initial temperature of 68.810 K for +86: determining the Verlet buffer size +86: 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: @@ -303959,12 +304081,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -86: NVE simulation: will use the initial temperature of 68.810 K for -86: determining the Verlet buffer size -86: 86: 86: There were 3 NOTEs 86: @@ -303983,9 +304099,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.5 +86: Time: 0.009 0.009 99.5 86: (ns/day) (hour/ns) -86: Performance: 183.242 0.131 +86: Performance: 168.474 0.142 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: @@ -304017,10 +304133,6 @@ 86: determining the Verlet buffer size 86: 86: -86: There were 3 NOTEs -86: -86: There was 1 WARNING -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -304030,6 +304142,10 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 3 NOTEs +86: +86: There was 1 WARNING 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -304044,9 +304160,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.6 +86: Time: 0.007 0.007 99.4 86: (ns/day) (hour/ns) -86: Performance: 203.495 0.118 +86: Performance: 217.389 0.110 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: @@ -304071,8 +304187,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -304080,6 +304194,8 @@ 86: determining the Verlet buffer size 86: 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -304105,12 +304221,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.3 +86: Time: 0.007 0.007 99.5 86: (ns/day) (hour/ns) -86: Performance: 304.077 0.079 +86: Performance: 206.801 0.116 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (65 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (72 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -304159,9 +304275,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.004 0.004 99.3 +86: Time: 0.007 0.007 99.4 86: (ns/day) (hour/ns) -86: Performance: 347.487 0.069 +86: Performance: 197.007 0.122 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -304192,9 +304308,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: There were 3 NOTEs -86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -304209,9 +304325,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.5 +86: Time: 0.005 0.005 99.3 86: (ns/day) (hour/ns) -86: Performance: 232.897 0.103 +86: Performance: 323.493 0.074 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -304261,9 +304377,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.4 +86: Time: 0.005 0.005 99.3 86: (ns/day) (hour/ns) -86: Performance: 164.410 0.146 +86: Performance: 309.096 0.078 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -304297,9 +304413,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: +86: This run will generate roughly 0 Mb of data 86: 86: There were 3 NOTEs -86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -304314,9 +304430,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.2 +86: Time: 0.007 0.007 99.4 86: (ns/day) (hour/ns) -86: Performance: 226.035 0.106 +86: Performance: 212.032 0.113 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: @@ -304367,9 +304483,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.010 99.7 +86: Time: 0.007 0.007 99.1 86: (ns/day) (hour/ns) -86: Performance: 146.346 0.164 +86: Performance: 196.041 0.122 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: @@ -304420,12 +304536,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.032 0.032 99.8 +86: Time: 0.007 0.007 99.5 86: (ns/day) (hour/ns) -86: Performance: 45.232 0.531 +86: Performance: 214.431 0.112 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (110 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (66 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -304474,9 +304590,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.024 0.024 99.8 +86: Time: 0.008 0.008 99.5 86: (ns/day) (hour/ns) -86: Performance: 60.726 0.395 +86: Performance: 183.712 0.131 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -304499,6 +304615,8 @@ 86: determining the Verlet buffer size 86: 86: +86: There were 3 NOTEs +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -304508,8 +304626,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -304524,9 +304640,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.003 0.003 99.0 +86: Time: 0.005 0.005 99.4 86: (ns/day) (hour/ns) -86: Performance: 433.295 0.055 +86: Performance: 285.199 0.084 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -304559,9 +304675,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 3 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -304576,9 +304692,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.004 0.004 99.2 +86: Time: 0.005 0.005 99.4 86: (ns/day) (hour/ns) -86: Performance: 396.103 0.061 +86: Performance: 323.238 0.074 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -304600,10 +304716,7 @@ 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: -86: NVE simulation: will use the initial temperature of 68.810 K for -86: determining the Verlet buffer size -86: -86: +86: NVE simulation: will use the initial temperature of 68. 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -304613,6 +304726,9 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: 810 K for +86: determining the Verlet buffer size +86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -304629,9 +304745,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.4 +86: Time: 0.007 0.007 99.5 86: (ns/day) (hour/ns) -86: Performance: 258.566 0.093 +86: Performance: 216.078 0.111 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: @@ -304665,9 +304781,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: There were 3 NOTEs -86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -304684,7 +304800,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.006 0.006 99.5 86: (ns/day) (hour/ns) -86: Performance: 246.483 0.097 +86: Performance: 232.835 0.103 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: @@ -304710,6 +304826,8 @@ 86: determining the Verlet buffer size 86: 86: +86: There were 3 NOTEs +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -304719,8 +304837,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -304735,12 +304851,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.4 +86: Time: 0.007 0.007 99.5 86: (ns/day) (hour/ns) -86: Performance: 251.813 0.095 +86: Performance: 209.537 0.115 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (89 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (64 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -304785,9 +304901,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.5 +86: Time: 0.009 0.009 99.6 86: (ns/day) (hour/ns) -86: Performance: 258.696 0.093 +86: Performance: 160.365 0.150 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -304831,9 +304947,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.6 +86: Time: 0.006 0.006 99.5 86: (ns/day) (hour/ns) -86: Performance: 164.858 0.146 +86: Performance: 228.729 0.105 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -304887,9 +305003,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.6 +86: Time: 0.005 0.005 99.4 86: (ns/day) (hour/ns) -86: Performance: 233.329 0.103 +86: Performance: 320.031 0.075 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -304918,6 +305034,8 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: +86: This run will generate roughly 0 Mb of data +86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. @@ -304927,8 +305045,6 @@ 86: 86: 86: There were 3 NOTEs -86: -86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -304944,9 +305060,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.6 +86: Time: 0.012 0.012 99.7 86: (ns/day) (hour/ns) -86: Performance: 177.662 0.135 +86: Performance: 126.704 0.189 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: @@ -304969,14 +305085,6 @@ 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. @@ -304986,6 +305094,14 @@ 86: 86: 86: There were 3 NOTEs +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -305001,9 +305117,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.7 +86: Time: 0.006 0.006 99.5 86: (ns/day) (hour/ns) -86: Performance: 118.528 0.202 +86: Performance: 233.320 0.103 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: @@ -305058,12 +305174,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.7 +86: Time: 0.006 0.006 99.5 86: (ns/day) (hour/ns) -86: Performance: 155.058 0.155 +86: Performance: 236.764 0.101 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (88 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (73 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -305096,11 +305212,11 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: +86: This run will generate roughly 0 Mb of data +86: 86: There were 2 NOTEs 86: 86: There was 1 WARNING -86: -86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -305116,9 +305232,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.016 0.016 99.8 +86: Time: 0.011 0.011 99.6 86: (ns/day) (hour/ns) -86: Performance: 89.162 0.269 +86: Performance: 135.210 0.178 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -305150,11 +305266,11 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: +86: This run will generate roughly 0 Mb of data 86: 86: There were 2 NOTEs 86: 86: There was 1 WARNING -86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -305170,9 +305286,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.017 0.017 99.8 +86: Time: 0.005 0.005 99.4 86: (ns/day) (hour/ns) -86: Performance: 85.762 0.280 +86: Performance: 282.156 0.085 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -305206,11 +305322,11 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: +86: This run will generate roughly 0 Mb of data +86: 86: There were 2 NOTEs 86: 86: There was 1 WARNING -86: -86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -305226,9 +305342,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.023 0.023 99.9 +86: Time: 0.004 0.004 99.3 86: (ns/day) (hour/ns) -86: Performance: 62.765 0.382 +86: Performance: 345.363 0.069 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -305283,9 +305399,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.028 0.028 99.8 +86: Time: 0.006 0.006 99.5 86: (ns/day) (hour/ns) -86: Performance: 53.041 0.452 +86: Performance: 239.899 0.100 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: @@ -305340,9 +305456,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.3 +86: Time: 0.007 0.007 99.6 86: (ns/day) (hour/ns) -86: Performance: 218.213 0.110 +86: Performance: 198.575 0.121 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: @@ -305397,12 +305513,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.4 +86: Time: 0.006 0.006 99.2 86: (ns/day) (hour/ns) -86: Performance: 210.130 0.114 +86: Performance: 240.855 0.100 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (159 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (68 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -305419,7 +305535,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -305430,6 +305545,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -305447,9 +305563,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.4 +86: Time: 0.007 0.007 99.2 86: (ns/day) (hour/ns) -86: Performance: 260.336 0.092 +86: Performance: 214.999 0.112 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -305493,9 +305609,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.6 +86: Time: 0.006 0.006 99.3 86: (ns/day) (hour/ns) -86: Performance: 170.502 0.141 +86: Performance: 230.734 0.104 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -305515,6 +305631,8 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: There were 2 NOTEs +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -305523,8 +305641,6 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: There were 2 NOTEs -86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -305541,9 +305657,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.4 +86: Time: 0.005 0.005 98.8 86: (ns/day) (hour/ns) -86: Performance: 285.015 0.084 +86: Performance: 281.062 0.085 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -305564,6 +305680,8 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: There were 2 NOTEs +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -305572,8 +305690,6 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: There were 2 NOTEs -86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -305590,9 +305706,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 98.6 +86: Time: 0.007 0.007 99.3 86: (ns/day) (hour/ns) -86: Performance: 312.308 0.077 +86: Performance: 221.867 0.108 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: @@ -305613,6 +305729,8 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: There were 2 NOTEs +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -305622,8 +305740,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -305639,9 +305755,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.7 +86: Time: 0.014 0.014 99.6 86: (ns/day) (hour/ns) -86: Performance: 129.479 0.185 +86: Performance: 108.193 0.222 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: @@ -305688,12 +305804,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.1 +86: Time: 0.007 0.007 99.3 86: (ns/day) (hour/ns) -86: Performance: 239.228 0.100 +86: Performance: 201.182 0.119 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (73 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (77 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -305710,7 +305826,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -305721,6 +305836,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -305738,9 +305854,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.6 +86: Time: 0.008 0.009 99.3 86: (ns/day) (hour/ns) -86: Performance: 175.756 0.137 +86: Performance: 172.512 0.139 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -305766,9 +305882,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: There were 2 NOTEs -86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -305784,9 +305900,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.003 0.003 99.0 +86: Time: 0.010 0.010 99.6 86: (ns/day) (hour/ns) -86: Performance: 427.492 0.056 +86: Performance: 145.448 0.165 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -305804,7 +305920,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -305815,6 +305930,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -305832,9 +305948,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.004 0.004 99.2 +86: Time: 0.004 0.005 98.6 86: (ns/day) (hour/ns) -86: Performance: 371.053 0.065 +86: Performance: 325.613 0.074 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -305855,6 +305971,8 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: There were 2 NOTEs +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -305863,8 +305981,6 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: There were 2 NOTEs -86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -305881,9 +305997,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.4 +86: Time: 0.006 0.006 99.1 86: (ns/day) (hour/ns) -86: Performance: 286.153 0.084 +86: Performance: 246.187 0.097 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: @@ -305904,6 +306020,8 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: There were 2 NOTEs +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -305913,8 +306031,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -305930,9 +306046,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.5 +86: Time: 0.007 0.007 99.2 86: (ns/day) (hour/ns) -86: Performance: 214.304 0.112 +86: Performance: 214.222 0.112 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: @@ -305951,7 +306067,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -305962,6 +306077,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -305979,12 +306095,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.5 +86: Time: 0.007 0.007 99.2 86: (ns/day) (hour/ns) -86: Performance: 227.337 0.106 +86: Performance: 199.275 0.120 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (67 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (78 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -306034,9 +306150,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.6 +86: Time: 0.007 0.007 99.3 86: (ns/day) (hour/ns) -86: Performance: 200.345 0.120 +86: Performance: 205.497 0.117 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -306057,10 +306173,10 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -306085,9 +306201,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.6 +86: Time: 0.006 0.006 99.0 86: (ns/day) (hour/ns) -86: Performance: 235.542 0.102 +86: Performance: 255.987 0.094 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -306110,12 +306226,12 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup @@ -306146,9 +306262,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.6 +86: Time: 0.028 0.028 99.8 86: (ns/day) (hour/ns) -86: Performance: 208.728 0.115 +86: Performance: 51.801 0.463 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -306208,9 +306324,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.026 0.026 99.9 +86: Time: 0.013 0.013 99.7 86: (ns/day) (hour/ns) -86: Performance: 56.069 0.428 +86: Performance: 114.654 0.209 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: @@ -306244,8 +306360,6 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. @@ -306255,6 +306369,8 @@ 86: 86: 86: There were 4 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -306270,9 +306386,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.027 0.027 99.9 +86: Time: 0.006 0.006 99.5 86: (ns/day) (hour/ns) -86: Performance: 53.753 0.446 +86: Performance: 238.552 0.101 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: @@ -306298,16 +306414,6 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. @@ -306317,6 +306423,16 @@ 86: 86: 86: There were 4 NOTEs +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -306332,12 +306448,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.020 0.020 99.8 +86: Time: 0.006 0.006 99.5 86: (ns/day) (hour/ns) -86: Performance: 72.262 0.332 +86: Performance: 242.467 0.099 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (132 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (99 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -306375,11 +306491,11 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 3 NOTEs 86: 86: There was 1 WARNING +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -306395,9 +306511,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.037 0.037 99.9 +86: Time: 0.007 0.007 99.5 86: (ns/day) (hour/ns) -86: Performance: 40.174 0.597 +86: Performance: 213.391 0.112 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -306454,9 +306570,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.013 99.8 +86: Time: 0.004 0.004 99.3 86: (ns/day) (hour/ns) -86: Performance: 114.528 0.210 +86: Performance: 341.080 0.070 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -306515,9 +306631,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.010 99.5 +86: Time: 0.004 0.004 99.0 86: (ns/day) (hour/ns) -86: Performance: 148.477 0.162 +86: Performance: 356.702 0.067 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -306577,9 +306693,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.6 +86: Time: 0.006 0.006 99.5 86: (ns/day) (hour/ns) -86: Performance: 185.326 0.130 +86: Performance: 238.367 0.101 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: @@ -306609,9 +306725,9 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: @@ -306639,9 +306755,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.031 0.032 99.8 +86: Time: 0.010 0.010 99.4 86: (ns/day) (hour/ns) -86: Performance: 46.578 0.515 +86: Performance: 148.020 0.162 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: @@ -306701,12 +306817,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.682 0.682 100.0 +86: Time: 0.006 0.006 99.3 86: (ns/day) (hour/ns) -86: Performance: 2.155 11.137 +86: Performance: 229.385 0.105 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (887 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (65 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -306756,9 +306872,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.459 0.459 100.0 +86: Time: 0.007 0.007 99.1 86: (ns/day) (hour/ns) -86: Performance: 3.197 7.508 +86: Performance: 197.164 0.122 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -306778,13 +306894,11 @@ 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: -86: -86: There were 3 NOTEs 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -306792,6 +306906,8 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -306807,9 +306923,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.087 0.088 99.9 +86: Time: 0.005 0.005 98.7 86: (ns/day) (hour/ns) -86: Performance: 16.771 1.431 +86: Performance: 295.430 0.081 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -306834,8 +306950,6 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: There were 3 NOTEs -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -306845,6 +306959,8 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -306860,9 +306976,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.490 0.490 100.0 +86: Time: 0.005 0.005 98.7 86: (ns/day) (hour/ns) -86: Performance: 2.997 8.008 +86: Performance: 278.156 0.086 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -306886,11 +307002,9 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 3 NOTEs 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: @@ -306899,6 +307013,8 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -306914,9 +307030,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.833 0.833 100.0 +86: Time: 0.008 0.008 98.9 86: (ns/day) (hour/ns) -86: Performance: 1.763 13.617 +86: Performance: 193.717 0.124 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: @@ -306942,6 +307058,8 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: There were 3 NOTEs +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -306951,8 +307069,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -306968,9 +307084,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.988 0.988 100.0 +86: Time: 0.007 0.007 99.0 86: (ns/day) (hour/ns) -86: Performance: 1.487 16.140 +86: Performance: 216.495 0.111 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: @@ -306994,9 +307110,9 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: @@ -307022,12 +307138,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.775 0.775 100.0 +86: Time: 0.006 0.006 98.8 86: (ns/day) (hour/ns) -86: Performance: 1.894 12.670 +86: Performance: 226.002 0.106 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (4436 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (73 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -307051,6 +307167,8 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: There were 3 NOTEs +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -307060,8 +307178,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -307077,9 +307193,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.501 0.501 100.0 +86: Time: 0.365 0.365 100.0 86: (ns/day) (hour/ns) -86: Performance: 2.934 8.181 +86: Performance: 4.027 5.960 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -307128,9 +307244,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.013 99.5 +86: Time: 0.008 0.008 99.5 86: (ns/day) (hour/ns) -86: Performance: 116.457 0.206 +86: Performance: 176.891 0.136 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -307153,7 +307269,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -307163,9 +307278,10 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: There were 3 NOTEs -86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -307181,9 +307297,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.004 0.004 98.8 +86: Time: 0.005 0.005 98.8 86: (ns/day) (hour/ns) -86: Performance: 362.303 0.066 +86: Performance: 305.191 0.079 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -307209,6 +307325,8 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: There were 3 NOTEs +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -307218,8 +307336,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -307235,9 +307351,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.1 +86: Time: 0.007 0.007 99.3 86: (ns/day) (hour/ns) -86: Performance: 264.517 0.091 +86: Performance: 201.215 0.119 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: @@ -307289,9 +307405,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.0 +86: Time: 0.008 0.008 99.4 86: (ns/day) (hour/ns) -86: Performance: 263.622 0.091 +86: Performance: 190.914 0.126 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: @@ -307317,6 +307433,8 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: There were 3 NOTEs +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -307326,8 +307444,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -307343,12 +307459,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.4 +86: Time: 0.009 0.009 99.2 86: (ns/day) (hour/ns) -86: Performance: 288.067 0.083 +86: Performance: 170.408 0.141 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (745 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (433 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -307393,9 +307509,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.4 +86: Time: 0.010 0.010 99.6 86: (ns/day) (hour/ns) -86: Performance: 323.255 0.074 +86: Performance: 151.002 0.159 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -307415,6 +307531,8 @@ 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: +86: There were 2 NOTEs +86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -307422,8 +307540,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -307439,9 +307555,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.004 0.004 99.3 +86: Time: 0.005 0.005 99.5 86: (ns/day) (hour/ns) -86: Performance: 372.985 0.064 +86: Performance: 285.160 0.084 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -307459,7 +307575,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -307468,6 +307583,7 @@ 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: This run will generate roughly 0 Mb of data 86: @@ -307495,9 +307611,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.004 0.004 99.0 +86: Time: 0.008 0.008 99.6 86: (ns/day) (hour/ns) -86: Performance: 385.133 0.062 +86: Performance: 174.472 0.138 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -307520,6 +307636,14 @@ 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data +86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 100. @@ -307529,14 +307653,6 @@ 86: 86: 86: There were 3 NOTEs -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -307552,9 +307668,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.5 +86: Time: 0.010 0.010 99.6 86: (ns/day) (hour/ns) -86: Performance: 179.651 0.134 +86: Performance: 144.496 0.166 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: @@ -307609,9 +307725,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.4 +86: Time: 0.010 0.010 99.3 86: (ns/day) (hour/ns) -86: Performance: 247.712 0.097 +86: Performance: 142.709 0.168 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: @@ -307630,7 +307746,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -307641,6 +307756,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: COM removal frequency is set to (5). @@ -307666,12 +307782,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.7 +86: Time: 0.012 0.012 99.3 86: (ns/day) (hour/ns) -86: Performance: 184.047 0.130 +86: Performance: 124.313 0.193 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (78 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (87 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -307724,9 +307840,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.4 +86: Time: 0.008 0.009 99.4 86: (ns/day) (hour/ns) -86: Performance: 206.503 0.116 +86: Performance: 172.769 0.139 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -307778,9 +307894,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.004 0.004 99.4 +86: Time: 0.006 0.006 99.2 86: (ns/day) (hour/ns) -86: Performance: 358.528 0.067 +86: Performance: 240.104 0.100 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -307814,11 +307930,11 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data 86: 86: There were 2 NOTEs 86: 86: There was 1 WARNING +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -307834,9 +307950,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.004 0.004 99.4 +86: Time: 0.007 0.007 99.3 86: (ns/day) (hour/ns) -86: Performance: 336.681 0.071 +86: Performance: 206.954 0.116 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -307863,10 +307979,6 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: There were 2 NOTEs -86: -86: There was 1 WARNING -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -307876,6 +307988,10 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 2 NOTEs +86: +86: There was 1 WARNING 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -307891,9 +308007,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.4 +86: Time: 0.011 0.011 99.3 86: (ns/day) (hour/ns) -86: Performance: 240.808 0.100 +86: Performance: 136.366 0.176 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 86: @@ -307948,9 +308064,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.014 0.014 99.8 +86: Time: 0.009 0.009 99.2 86: (ns/day) (hour/ns) -86: Performance: 103.824 0.231 +86: Performance: 162.185 0.148 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 86: @@ -307977,6 +308093,10 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: There were 2 NOTEs +86: +86: There was 1 WARNING +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -307986,10 +308106,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 2 NOTEs -86: -86: There was 1 WARNING 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -308005,12 +308121,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.5 +86: Time: 0.011 0.011 99.4 86: (ns/day) (hour/ns) -86: Performance: 283.480 0.085 +86: Performance: 137.265 0.175 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (76 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (96 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -308029,8 +308145,6 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: There were 2 NOTEs -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -308040,6 +308154,8 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -308055,9 +308171,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.6 +86: Time: 0.014 0.014 99.5 86: (ns/day) (hour/ns) -86: Performance: 238.810 0.100 +86: Performance: 104.215 0.230 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -308101,9 +308217,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.004 0.004 99.4 +86: Time: 0.006 0.006 99.1 86: (ns/day) (hour/ns) -86: Performance: 366.222 0.066 +86: Performance: 231.506 0.104 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -308149,9 +308265,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.2 +86: Time: 0.006 0.006 99.3 86: (ns/day) (hour/ns) -86: Performance: 312.403 0.077 +86: Performance: 243.502 0.099 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -308180,9 +308296,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: There were 2 NOTEs -86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -308198,9 +308314,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.010 99.6 +86: Time: 0.008 0.008 99.5 86: (ns/day) (hour/ns) -86: Performance: 145.689 0.165 +86: Performance: 175.101 0.137 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 86: @@ -308221,6 +308337,8 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: There were 2 NOTEs +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -308230,8 +308348,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -308247,9 +308363,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.6 +86: Time: 0.007 0.007 99.4 86: (ns/day) (hour/ns) -86: Performance: 216.131 0.111 +86: Performance: 199.520 0.120 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 86: @@ -308272,6 +308388,8 @@ 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: +86: There were 2 NOTEs +86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -308279,8 +308397,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -308296,12 +308412,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.5 +86: Time: 0.008 0.008 99.5 86: (ns/day) (hour/ns) -86: Performance: 304.452 0.079 +86: Performance: 179.620 0.134 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (68 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (91 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -308346,9 +308462,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.5 +86: Time: 0.007 0.007 99.4 86: (ns/day) (hour/ns) -86: Performance: 280.703 0.085 +86: Performance: 199.773 0.120 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -308374,9 +308490,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: There were 2 NOTEs -86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -308392,9 +308508,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.003 0.004 98.9 +86: Time: 0.008 0.008 99.5 86: (ns/day) (hour/ns) -86: Performance: 419.316 0.057 +86: Performance: 181.423 0.132 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -308422,9 +308538,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: There were 2 NOTEs -86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -308440,9 +308556,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.7 +86: Time: 0.006 0.006 99.3 86: (ns/day) (hour/ns) -86: Performance: 118.125 0.203 +86: Performance: 262.880 0.091 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -308489,9 +308605,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.5 +86: Time: 0.010 0.010 99.6 86: (ns/day) (hour/ns) -86: Performance: 293.964 0.082 +86: Performance: 148.965 0.161 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 86: @@ -308510,19 +308626,19 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: -86: There were 2 NOTEs -86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -308538,9 +308654,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.3 +86: Time: 0.008 0.008 99.5 86: (ns/day) (hour/ns) -86: Performance: 250.645 0.096 +86: Performance: 183.526 0.131 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 86: @@ -308587,12 +308703,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.2 +86: Time: 0.008 0.008 99.5 86: (ns/day) (hour/ns) -86: Performance: 248.792 0.096 +86: Performance: 185.326 0.130 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (74 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (88 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -308620,13 +308736,13 @@ 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: +86: There were 3 NOTEs +86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -308641,9 +308757,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.7 +86: Time: 0.008 0.008 99.7 86: (ns/day) (hour/ns) -86: Performance: 205.483 0.117 +86: Performance: 182.834 0.131 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -308674,9 +308790,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: There were 3 NOTEs -86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -308691,9 +308807,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.004 0.004 99.4 +86: Time: 0.006 0.006 99.6 86: (ns/day) (hour/ns) -86: Performance: 344.475 0.070 +86: Performance: 262.611 0.091 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -308720,6 +308836,13 @@ 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 86: COM removal frequency is set to (5). @@ -308730,13 +308853,6 @@ 86: 86: 86: There were 4 NOTEs -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -308751,9 +308867,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.004 0.004 99.6 +86: Time: 0.008 0.008 99.7 86: (ns/day) (hour/ns) -86: Performance: 367.884 0.065 +86: Performance: 182.056 0.132 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -308779,9 +308895,6 @@ 86: determining the Verlet buffer size 86: 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 100. @@ -308791,6 +308904,9 @@ 86: 86: 86: There were 4 NOTEs +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -308812,9 +308928,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.7 +86: Time: 0.012 0.012 99.8 86: (ns/day) (hour/ns) -86: Performance: 224.054 0.107 +86: Performance: 125.264 0.192 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 86: @@ -308842,6 +308958,13 @@ 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 86: COM removal frequency is set to (5). @@ -308852,13 +308975,6 @@ 86: 86: 86: There were 4 NOTEs -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -308873,9 +308989,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.7 +86: Time: 0.010 0.010 99.8 86: (ns/day) (hour/ns) -86: Performance: 207.434 0.116 +86: Performance: 148.495 0.162 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 86: @@ -308934,12 +309050,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.013 99.9 +86: Time: 0.011 0.011 99.6 86: (ns/day) (hour/ns) -86: Performance: 111.771 0.215 +86: Performance: 128.974 0.186 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (74 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (89 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -308962,12 +309078,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: -86: NVE simulation: will use the initial temperature of 68.810 K for -86: determining the Verlet buffer size -86: 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: @@ -308978,6 +309088,12 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: +86: NVE simulation: will use the initial temperature of 68.810 K for +86: determining the Verlet buffer size +86: 86: 86: There were 3 NOTEs 86: @@ -308996,9 +309112,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.7 +86: Time: 0.018 0.018 99.8 86: (ns/day) (hour/ns) -86: Performance: 270.367 0.089 +86: Performance: 81.067 0.296 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -309029,6 +309145,10 @@ 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: +86: There were 3 NOTEs +86: +86: There was 1 WARNING +86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -309036,10 +309156,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 3 NOTEs -86: -86: There was 1 WARNING 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -309054,9 +309170,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.6 +86: Time: 0.009 0.009 99.4 86: (ns/day) (hour/ns) -86: Performance: 313.820 0.076 +86: Performance: 158.778 0.151 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -309095,11 +309211,11 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: +86: This run will generate roughly 0 Mb of data +86: 86: There were 3 NOTEs 86: 86: There was 1 WARNING -86: -86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -309114,9 +309230,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.7 +86: Time: 0.011 0.011 99.8 86: (ns/day) (hour/ns) -86: Performance: 236.011 0.102 +86: Performance: 132.361 0.181 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -309156,11 +309272,11 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: +86: This run will generate roughly 0 Mb of data +86: 86: There were 3 NOTEs 86: 86: There was 1 WARNING -86: -86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -309175,9 +309291,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.008 99.8 +86: Time: 0.012 0.012 99.8 86: (ns/day) (hour/ns) -86: Performance: 195.494 0.123 +86: Performance: 120.917 0.198 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 86: @@ -309236,9 +309352,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.8 +86: Time: 0.011 0.011 99.8 86: (ns/day) (hour/ns) -86: Performance: 186.397 0.129 +86: Performance: 137.030 0.175 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 86: @@ -309297,12 +309413,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.7 +86: Time: 0.011 0.011 99.7 86: (ns/day) (hour/ns) -86: Performance: 227.546 0.105 +86: Performance: 133.314 0.180 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (75 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (106 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -309319,8 +309435,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -309328,6 +309442,8 @@ 86: determining the Verlet buffer size 86: 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -309351,9 +309467,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.8 +86: Time: 0.010 0.011 99.6 86: (ns/day) (hour/ns) -86: Performance: 206.815 0.116 +86: Performance: 139.778 0.172 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -309384,9 +309500,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: There were 3 NOTEs -86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -309403,7 +309519,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.008 0.008 99.8 86: (ns/day) (hour/ns) -86: Performance: 193.949 0.124 +86: Performance: 178.047 0.135 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -309455,7 +309571,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.008 0.008 99.8 86: (ns/day) (hour/ns) -86: Performance: 183.580 0.131 +86: Performance: 188.093 0.128 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -309481,10 +309597,10 @@ 86: determining the Verlet buffer size 86: 86: -86: There were 3 NOTEs -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: +86: There were 3 NOTEs +86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -309506,9 +309622,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.8 +86: Time: 0.011 0.011 99.8 86: (ns/day) (hour/ns) -86: Performance: 191.406 0.125 +86: Performance: 130.366 0.184 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 86: @@ -309527,10 +309643,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -309538,13 +309650,17 @@ 86: determining the Verlet buffer size 86: 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: +86: There were 3 NOTEs 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -309559,9 +309675,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.7 +86: Time: 0.011 0.011 99.8 86: (ns/day) (hour/ns) -86: Performance: 265.772 0.090 +86: Performance: 131.631 0.182 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 86: @@ -309580,6 +309696,12 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: +86: NVE simulation: will use the initial temperature of 68.810 K for +86: determining the Verlet buffer size +86: 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: @@ -309588,16 +309710,10 @@ 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: -86: NVE simulation: will use the initial temperature of 68.810 K for -86: determining the Verlet buffer size 86: +86: This run will generate roughly 0 Mb of data 86: 86: There were 3 NOTEs -86: -86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -309612,12 +309728,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.7 +86: Time: 0.009 0.009 99.8 86: (ns/day) (hour/ns) -86: Performance: 198.614 0.121 +86: Performance: 159.258 0.151 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (78 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (85 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -309644,9 +309760,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: There were 2 NOTEs -86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -309664,7 +309780,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.011 0.011 99.8 86: (ns/day) (hour/ns) -86: Performance: 137.722 0.174 +86: Performance: 132.574 0.181 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -309682,6 +309798,8 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: There were 2 NOTEs +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -309691,8 +309809,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -309708,9 +309824,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.6 +86: Time: 0.006 0.006 99.6 86: (ns/day) (hour/ns) -86: Performance: 273.282 0.088 +86: Performance: 235.344 0.102 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -309736,9 +309852,6 @@ 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 86: COM removal frequency is set to (5). @@ -309749,6 +309862,9 @@ 86: 86: 86: There were 3 NOTEs +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -309764,9 +309880,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.6 +86: Time: 0.006 0.006 99.4 86: (ns/day) (hour/ns) -86: Performance: 296.040 0.081 +86: Performance: 259.415 0.093 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -309821,9 +309937,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.6 +86: Time: 0.011 0.011 99.5 86: (ns/day) (hour/ns) -86: Performance: 247.046 0.097 +86: Performance: 130.028 0.185 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 86: @@ -309842,7 +309958,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -309853,6 +309968,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 86: COM removal frequency is set to (5). @@ -309878,9 +309994,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.8 +86: Time: 0.011 0.011 99.7 86: (ns/day) (hour/ns) -86: Performance: 170.748 0.141 +86: Performance: 131.292 0.183 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 86: @@ -309935,12 +310051,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.7 +86: Time: 0.027 0.027 99.8 86: (ns/day) (hour/ns) -86: Performance: 189.289 0.127 +86: Performance: 54.849 0.438 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (76 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (109 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -309973,11 +310089,11 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: +86: This run will generate roughly 0 Mb of data +86: 86: There were 2 NOTEs 86: 86: There was 1 WARNING -86: -86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -309993,9 +310109,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.7 +86: Time: 0.027 0.027 99.8 86: (ns/day) (hour/ns) -86: Performance: 176.744 0.136 +86: Performance: 53.652 0.447 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -310047,9 +310163,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.4 +86: Time: 0.008 0.008 99.6 86: (ns/day) (hour/ns) -86: Performance: 221.214 0.108 +86: Performance: 182.915 0.131 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -310083,11 +310199,11 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: +86: This run will generate roughly 0 Mb of data +86: 86: There were 2 NOTEs 86: 86: There was 1 WARNING -86: -86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -310103,9 +310219,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.010 99.8 +86: Time: 0.008 0.008 99.7 86: (ns/day) (hour/ns) -86: Performance: 141.773 0.169 +86: Performance: 186.555 0.129 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -310140,11 +310256,11 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: +86: This run will generate roughly 0 Mb of data +86: 86: There were 2 NOTEs 86: 86: There was 1 WARNING -86: -86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -310160,9 +310276,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.7 +86: Time: 0.009 0.009 99.7 86: (ns/day) (hour/ns) -86: Performance: 208.876 0.115 +86: Performance: 158.394 0.152 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 86: @@ -310219,7 +310335,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.008 0.008 99.7 86: (ns/day) (hour/ns) -86: Performance: 185.784 0.129 +86: Performance: 174.447 0.138 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 86: @@ -310244,6 +310360,11 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs +86: +86: There was 1 WARNING 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -310254,11 +310375,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs -86: -86: There was 1 WARNING 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -310274,12 +310390,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.010 99.8 +86: Time: 0.011 0.011 99.8 86: (ns/day) (hour/ns) -86: Performance: 153.210 0.157 +86: Performance: 128.322 0.187 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (87 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (99 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -310324,9 +310440,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.6 +86: Time: 0.009 0.009 99.7 86: (ns/day) (hour/ns) -86: Performance: 174.210 0.138 +86: Performance: 156.221 0.154 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -310344,8 +310460,6 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: There were 2 NOTEs -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -310354,6 +310468,8 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: +86: There were 2 NOTEs +86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -310370,9 +310486,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.5 +86: Time: 0.013 0.013 99.8 86: (ns/day) (hour/ns) -86: Performance: 214.058 0.112 +86: Performance: 112.718 0.213 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -310418,9 +310534,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.7 +86: Time: 0.007 0.007 99.6 86: (ns/day) (hour/ns) -86: Performance: 201.452 0.119 +86: Performance: 212.522 0.113 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -310449,9 +310565,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 2 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -310467,9 +310583,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.024 0.024 99.9 +86: Time: 0.009 0.009 99.7 86: (ns/day) (hour/ns) -86: Performance: 61.389 0.391 +86: Performance: 167.726 0.143 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 86: @@ -310498,9 +310614,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: There were 2 NOTEs -86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -310516,9 +310632,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.7 +86: Time: 0.010 0.010 99.8 86: (ns/day) (hour/ns) -86: Performance: 162.249 0.148 +86: Performance: 141.146 0.170 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 86: @@ -310547,9 +310663,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 2 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -310565,12 +310681,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.010 99.8 +86: Time: 0.010 0.010 99.6 86: (ns/day) (hour/ns) -86: Performance: 141.363 0.170 +86: Performance: 148.059 0.162 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (105 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (84 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -310615,9 +310731,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.7 +86: Time: 0.011 0.011 99.8 86: (ns/day) (hour/ns) -86: Performance: 127.067 0.189 +86: Performance: 133.459 0.180 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -310643,9 +310759,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 2 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -310661,9 +310777,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.010 99.7 +86: Time: 0.008 0.008 99.7 86: (ns/day) (hour/ns) -86: Performance: 143.236 0.168 +86: Performance: 174.556 0.137 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -310717,9 +310833,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.7 +86: Time: 0.010 0.010 99.7 86: (ns/day) (hour/ns) -86: Performance: 193.213 0.124 +86: Performance: 154.119 0.156 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -310748,8 +310864,6 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. @@ -310759,6 +310873,8 @@ 86: 86: 86: There were 3 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -310774,9 +310890,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.6 +86: Time: 0.012 0.012 99.8 86: (ns/day) (hour/ns) -86: Performance: 191.317 0.125 +86: Performance: 125.190 0.192 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 86: @@ -310831,9 +310947,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.7 +86: Time: 0.020 0.020 99.9 86: (ns/day) (hour/ns) -86: Performance: 213.613 0.112 +86: Performance: 73.983 0.324 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 86: @@ -310854,16 +310970,6 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. @@ -310873,6 +310979,16 @@ 86: 86: 86: There were 3 NOTEs +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -310888,12 +311004,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.8 +86: Time: 0.022 0.022 99.9 86: (ns/day) (hour/ns) -86: Performance: 138.384 0.173 +86: Performance: 65.388 0.367 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (88 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (114 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -310930,9 +311046,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 4 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -310948,9 +311064,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.6 +86: Time: 0.016 0.016 99.6 86: (ns/day) (hour/ns) -86: Performance: 159.135 0.151 +86: Performance: 91.353 0.263 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -311004,9 +311120,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.6 +86: Time: 0.009 0.010 99.4 86: (ns/day) (hour/ns) -86: Performance: 162.875 0.147 +86: Performance: 153.965 0.156 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -311070,9 +311186,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.010 99.6 +86: Time: 0.009 0.009 99.3 86: (ns/day) (hour/ns) -86: Performance: 148.756 0.161 +86: Performance: 166.489 0.144 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -311137,9 +311253,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.018 0.018 99.7 +86: Time: 0.012 0.012 99.6 86: (ns/day) (hour/ns) -86: Performance: 83.646 0.287 +86: Performance: 117.589 0.204 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 86: @@ -311204,9 +311320,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.6 +86: Time: 0.010 0.010 99.7 86: (ns/day) (hour/ns) -86: Performance: 176.871 0.136 +86: Performance: 142.015 0.169 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 86: @@ -311237,16 +311353,6 @@ 86: 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: NOTE 5 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: -86: COM removal frequency is set to (5). -86: Other settings require a global communication frequency of 2. -86: Note that this will require additional global communication steps, -86: which will reduce performance when using multiple ranks. -86: Consider setting nstcomm to a multiple of 2. -86: -86: -86: There were 5 NOTEs -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -311256,6 +311362,16 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: NOTE 5 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: +86: COM removal frequency is set to (5). +86: Other settings require a global communication frequency of 2. +86: Note that this will require additional global communication steps, +86: which will reduce performance when using multiple ranks. +86: Consider setting nstcomm to a multiple of 2. +86: +86: +86: There were 5 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -311271,12 +311387,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.013 99.7 +86: Time: 0.015 0.015 99.6 86: (ns/day) (hour/ns) -86: Performance: 108.812 0.221 +86: Performance: 98.688 0.243 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (111 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (103 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -311321,9 +311437,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.7 +86: Time: 0.010 0.010 99.7 86: (ns/day) (hour/ns) -86: Performance: 132.105 0.182 +86: Performance: 145.716 0.165 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -311341,6 +311457,8 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: There were 2 NOTEs +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -311350,8 +311468,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -311367,9 +311483,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.4 +86: Time: 0.013 0.013 99.7 86: (ns/day) (hour/ns) -86: Performance: 174.215 0.138 +86: Performance: 108.912 0.220 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -311415,9 +311531,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.6 +86: Time: 0.016 0.016 99.6 86: (ns/day) (hour/ns) -86: Performance: 159.762 0.150 +86: Performance: 92.942 0.258 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -311464,9 +311580,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.013 99.6 +86: Time: 0.010 0.010 99.6 86: (ns/day) (hour/ns) -86: Performance: 116.930 0.205 +86: Performance: 147.446 0.163 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 86: @@ -311513,9 +311629,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.013 99.6 +86: Time: 0.013 0.013 99.7 86: (ns/day) (hour/ns) -86: Performance: 117.148 0.205 +86: Performance: 114.049 0.210 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 86: @@ -311534,9 +311650,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -311547,6 +311660,9 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -311562,18 +311678,18 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.010 99.7 +86: Time: 0.011 0.011 99.5 86: (ns/day) (hour/ns) -86: Performance: 146.155 0.164 +86: Performance: 131.021 0.183 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (122 ms) -86: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (8045 ms total) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (104 ms) +86: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (3804 ms total) 86: 86: [----------] Global test environment tear-down -86: [==========] 25 tests from 1 test suite ran. (8082 ms total) +86: [==========] 25 tests from 1 test suite ran. (3830 ms total) 86: [ PASSED ] 25 tests. -86/96 Test #86: MdrunCoordinationCouplingTests1Rank .......... Passed 8.36 sec +86/96 Test #86: MdrunCoordinationCouplingTests1Rank .......... Passed 4.19 sec test 87 Start 87: MdrunCoordinationCouplingTests2Ranks @@ -311636,18 +311752,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.3%. +87: Average load imbalance: 0.2%. 87: The balanceable part of the MD step is 55%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.2%. +87: Part of the total run time spent waiting due to load imbalance: 0.1%. 87: 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.017 0.009 198.3 +87: Time: 0.028 0.014 198.8 87: (ns/day) (hour/ns) -87: Performance: 168.539 0.142 +87: Performance: 102.509 0.234 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -311658,6 +311774,11 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -311665,13 +311786,6 @@ 87: determining the Verlet buffer size 87: 87: -87: There were 3 NOTEs -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -311681,6 +311795,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -311705,18 +311821,18 @@ 87: Part of the total run time spent waiting due to load imbalance: 0.2%. 87: 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.013 0.007 197.4 +87: Time: 0.021 0.011 198.6 87: (ns/day) (hour/ns) -87: Performance: 222.472 0.108 +87: Performance: 138.179 0.174 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 10 time 0.010 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 8 time 0.008 Reading energy frame 12 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 13 time 0.013 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 16 time 0.016 Reading energy frame 13 time 0.013 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -311729,6 +311845,8 @@ 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -311736,7 +311854,15 @@ 87: determining the Verlet buffer size 87: 87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' +87: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +87: COM removal frequency is set to (5). +87: Other settings require a global communication frequency of 4. +87: Note that this will require additional global communication steps, +87: which will reduce performance when using multiple ranks. +87: Consider setting nstcomm to a multiple of 4. +87: +87: +87: There were 4 NOTEs 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: @@ -311747,16 +311873,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -87: COM removal frequency is set to (5). -87: Other settings require a global communication frequency of 4. -87: Note that this will require additional global communication steps, -87: which will reduce performance when using multiple ranks. -87: Consider setting nstcomm to a multiple of 4. -87: -87: -87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -311776,23 +311892,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.6%. -87: The balanceable part of the MD step is 43%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.3%. +87: Average load imbalance: 3.0%. +87: The balanceable part of the MD step is 44%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.3%. 87: 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 197.8 +87: Time: 0.014 0.007 197.7 87: (ns/day) (hour/ns) -87: Performance: 234.350 0.102 +87: Performance: 213.140 0.113 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -87: Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 0 time 0.000 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 12 time 0.012 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 5 time 0.005 Reading energy frame 16 time 0.016 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Last energy frame read 4 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -311853,18 +311969,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.9%. +87: Average load imbalance: 1.4%. 87: The balanceable part of the MD step is 41%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.4%. +87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 197.4 +87: Time: 0.044 0.022 199.2 87: (ns/day) (hour/ns) -87: Performance: 180.888 0.133 +87: Performance: 66.201 0.363 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file @@ -311880,28 +311996,13 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: 87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data -87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 100. @@ -311911,6 +312012,21 @@ 87: 87: 87: There were 4 NOTEs +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -311930,21 +312046,21 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.7%. -87: The balanceable part of the MD step is 42%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.3%. +87: Average load imbalance: 1.3%. +87: The balanceable part of the MD step is 43%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.114 0.058 197.6 +87: Time: 0.015 0.008 198.2 87: (ns/day) (hour/ns) -87: Performance: 25.351 0.947 -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +87: Performance: 190.822 0.126 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -312007,23 +312123,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.1%. -87: The balanceable part of the MD step is 42%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.5%. +87: Average load imbalance: 1.7%. +87: The balanceable part of the MD step is 43%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.7%. 87: 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.062 0.031 197.4 +87: Time: 0.020 0.010 198.2 87: (ns/day) (hour/ns) -87: Performance: 46.734 0.514 +87: Performance: 145.915 0.164 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (169 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (128 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -312053,10 +312169,6 @@ 87: determining the Verlet buffer size 87: 87: -87: There were 3 NOTEs -87: -87: There was 1 WARNING -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -312066,6 +312178,10 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs +87: +87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -312085,18 +312201,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.1%. -87: The balanceable part of the MD step is 55%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.1%. +87: Average load imbalance: 0.6%. +87: The balanceable part of the MD step is 57%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.3%. 87: 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.018 0.009 198.3 +87: Time: 0.028 0.014 198.8 87: (ns/day) (hour/ns) -87: Performance: 165.044 0.145 +87: Performance: 102.634 0.234 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -312125,10 +312241,6 @@ 87: determining the Verlet buffer size 87: 87: -87: There were 3 NOTEs -87: -87: There was 1 WARNING -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -312138,6 +312250,10 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs +87: +87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -312158,22 +312274,22 @@ 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 0.3%. -87: The balanceable part of the MD step is 54%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.2%. +87: The balanceable part of the MD step is 52%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.1%. 87: 87: -87: NOTE: 41 % of the run time was spent communicating energies, +87: NOTE: 44 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.010 0.005 196.5 +87: Time: 0.016 0.008 198.2 87: (ns/day) (hour/ns) -87: Performance: 302.784 0.079 +87: Performance: 179.392 0.134 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +87: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.002 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 13 time 0.013 Reading energy frame 10 time 0.010 Reading energy frame 13 time 0.013 Reading energy frame 11 time 0.011 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 12 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -312233,23 +312349,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 4.0%. -87: The balanceable part of the MD step is 46%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.8%. +87: Average load imbalance: 0.7%. +87: The balanceable part of the MD step is 49%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.3%. 87: 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.008 0.004 196.4 +87: Time: 0.015 0.008 198.0 87: (ns/day) (hour/ns) -87: Performance: 346.461 0.069 +87: Performance: 195.299 0.123 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -87: Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 0 time 0.000 Reading energy frame 7 time 0.007 Reading energy frame 1 time 0.004 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Last energy frame read 4 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +87: Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 2 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 5 time 0.005 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Last energy frame read 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -312278,10 +312394,6 @@ 87: determining the Verlet buffer size 87: 87: -87: There were 3 NOTEs -87: -87: There was 1 WARNING -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -312291,6 +312403,10 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs +87: +87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -312310,22 +312426,22 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.9%. -87: The balanceable part of the MD step is 46%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.8%. +87: Average load imbalance: 0.5%. +87: The balanceable part of the MD step is 48%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.2%. 87: 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 196.8 +87: Time: 0.016 0.008 197.5 87: (ns/day) (hour/ns) -87: Performance: 213.902 0.112 +87: Performance: 185.764 0.129 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -312348,6 +312464,8 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -312355,8 +312473,6 @@ 87: determining the Verlet buffer size 87: 87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -312387,18 +312503,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.8%. -87: The balanceable part of the MD step is 50%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.9%. +87: Average load imbalance: 1.6%. +87: The balanceable part of the MD step is 41%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 196.4 +87: Time: 0.016 0.008 198.3 87: (ns/day) (hour/ns) -87: Performance: 231.584 0.104 +87: Performance: 176.552 0.136 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file @@ -312440,11 +312556,11 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 3 NOTEs 87: 87: There was 1 WARNING +87: +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -312464,23 +312580,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.9%. -87: The balanceable part of the MD step is 46%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.3%. +87: Average load imbalance: 2.4%. +87: The balanceable part of the MD step is 40%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.010 0.005 196.7 +87: Time: 0.014 0.007 198.0 87: (ns/day) (hour/ns) -87: Performance: 290.546 0.083 -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +87: Performance: 208.494 0.115 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (82 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (97 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -312506,8 +312622,6 @@ 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: -87: -87: There were 3 NOTEs 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -312515,6 +312629,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -312534,18 +312650,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 4.2%. -87: The balanceable part of the MD step is 38%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.6%. +87: Average load imbalance: 1.3%. +87: The balanceable part of the MD step is 53%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.7%. 87: 87: -87: NOTE: 42 % of the run time was spent communicating energies, +87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 197.3 +87: Time: 0.014 0.007 198.5 87: (ns/day) (hour/ns) -87: Performance: 248.371 0.097 +87: Performance: 207.253 0.116 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -312561,12 +312677,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -312574,6 +312684,12 @@ 87: determining the Verlet buffer size 87: 87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data @@ -312598,23 +312714,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.8%. -87: The balanceable part of the MD step is 53%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.4%. +87: Average load imbalance: 2.0%. +87: The balanceable part of the MD step is 49%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 197.2 +87: Time: 0.012 0.006 198.3 87: (ns/day) (hour/ns) -87: Performance: 251.453 0.095 +87: Performance: 243.017 0.099 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -87: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -87: Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 7 time 0.007 Reading energy frame 1 time 0.001 Reading energy frame 7 time 0.007 Reading energy frame 1 time 0.001 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 2 time 0.002 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 2 time 0.002 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 11 time 0.011 Reading energy frame 4 time 0.004 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 15 time 0.015 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 15 time 0.015 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Last energy frame read 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +87: Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +87: Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -312636,8 +312752,6 @@ 87: determining the Verlet buffer size 87: 87: -87: There were 3 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -312647,6 +312761,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -312665,25 +312781,24 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was turned on during the run due to measured imbalance. -87: Average load imbalance: 4.8%. +87: DLB was off during the run due to low measured imbalance. +87: Average load imbalance: 2.7%. 87: The balanceable part of the MD step is 43%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 2.1%. -87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +87: Part of the total run time spent waiting due to load imbalance: 1.2%. 87: 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 197.5 +87: Time: 0.025 0.012 198.9 87: (ns/day) (hour/ns) -87: Performance: 238.215 0.101 -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +87: Performance: 117.961 0.203 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -87: Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 2 time 0.008 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 13 time 0.013 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Last energy frame read 4 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -312699,12 +312814,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -87: NVE simulation: will use the initial temperature of 68.810 K for -87: determining the Verlet buffer size -87: 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: @@ -312715,6 +312824,12 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +87: NVE simulation: will use the initial temperature of 68.810 K for +87: determining the Verlet buffer size +87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -312736,18 +312851,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 4.5%. -87: The balanceable part of the MD step is 43%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 2.0%. +87: Average load imbalance: 3.5%. +87: The balanceable part of the MD step is 44%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.5%. 87: 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.005 197.2 +87: Time: 0.023 0.011 199.2 87: (ns/day) (hour/ns) -87: Performance: 270.974 0.089 +87: Performance: 128.462 0.187 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file @@ -312775,6 +312890,8 @@ 87: determining the Verlet buffer size 87: 87: +87: There were 3 NOTEs +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -312784,8 +312901,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -312805,21 +312920,21 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.9%. -87: The balanceable part of the MD step is 44%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.7%. +87: Average load imbalance: 4.4%. +87: The balanceable part of the MD step is 41%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.8%. 87: 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.009 0.004 197.1 +87: Time: 0.019 0.010 198.8 87: (ns/day) (hour/ns) -87: Performance: 332.107 0.072 -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +87: Performance: 150.975 0.159 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -312852,9 +312967,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 3 NOTEs +87: +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -312874,23 +312989,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.3%. +87: Average load imbalance: 2.6%. 87: The balanceable part of the MD step is 42%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.4%. +87: Part of the total run time spent waiting due to load imbalance: 1.1%. 87: 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.010 0.005 197.9 +87: Time: 0.018 0.009 198.9 87: (ns/day) (hour/ns) -87: Performance: 284.929 0.084 -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +87: Performance: 166.350 0.144 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (69 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (88 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -312944,18 +313059,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.7%. -87: The balanceable part of the MD step is 38%, load imbalance is computed from this. +87: Average load imbalance: 1.8%. +87: The balanceable part of the MD step is 52%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.041 0.021 199.4 +87: Time: 0.019 0.009 198.8 87: (ns/day) (hour/ns) -87: Performance: 71.227 0.337 +87: Performance: 157.088 0.153 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -312978,10 +313093,10 @@ 87: determining the Verlet buffer size 87: 87: -87: There were 3 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: +87: There were 3 NOTEs +87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -313008,23 +313123,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.8%. -87: The balanceable part of the MD step is 47%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.8%. +87: Average load imbalance: 2.3%. +87: The balanceable part of the MD step is 49%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.1%. 87: 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 198.0 +87: Time: 0.019 0.010 198.9 87: (ns/day) (hour/ns) -87: Performance: 182.666 0.131 +87: Performance: 154.339 0.156 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 15 time 0.015 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Last energy frame read 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +87: Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +87: Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -313076,23 +313191,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.6%. +87: Average load imbalance: 3.2%. 87: The balanceable part of the MD step is 44%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.6%. +87: Part of the total run time spent waiting due to load imbalance: 1.4%. 87: 87: -87: NOTE: 43 % of the run time was spent communicating energies, +87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.006 0.003 196.6 +87: Time: 0.010 0.005 197.9 87: (ns/day) (hour/ns) -87: Performance: 447.897 0.054 +87: Performance: 295.727 0.081 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Last energy frame read 4 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +87: Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -313145,21 +313260,21 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.0%. -87: The balanceable part of the MD step is 44%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.3%. +87: Average load imbalance: 2.8%. +87: The balanceable part of the MD step is 43%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.2%. 87: 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.009 0.004 196.3 +87: Time: 0.018 0.009 198.8 87: (ns/day) (hour/ns) -87: Performance: 335.115 0.072 -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +87: Performance: 161.462 0.149 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -313214,21 +313329,21 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.2%. -87: The balanceable part of the MD step is 45%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.5%. +87: Average load imbalance: 3.1%. +87: The balanceable part of the MD step is 43%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.3%. 87: 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 197.9 +87: Time: 0.013 0.006 197.6 87: (ns/day) (hour/ns) -87: Performance: 242.883 0.099 -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +87: Performance: 231.532 0.104 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -313253,6 +313368,8 @@ 87: determining the Verlet buffer size 87: 87: +87: There were 3 NOTEs +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -313262,8 +313379,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -313284,22 +313399,22 @@ 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 2.1%. -87: The balanceable part of the MD step is 45%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.9%. +87: The balanceable part of the MD step is 49%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.005 197.9 +87: Time: 0.019 0.009 198.3 87: (ns/day) (hour/ns) -87: Performance: 267.963 0.090 -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +87: Performance: 157.266 0.153 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (269 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (85 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -313322,13 +313437,13 @@ 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: +87: There were 2 NOTEs +87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -313350,9 +313465,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 198.6 +87: Time: 0.019 0.009 198.4 87: (ns/day) (hour/ns) -87: Performance: 240.658 0.100 +87: Performance: 156.030 0.154 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -313370,6 +313485,8 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: +87: There were 2 NOTEs +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -313379,8 +313496,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -313398,18 +313513,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.008 0.004 197.3 +87: Time: 0.014 0.007 198.4 87: (ns/day) (hour/ns) -87: Performance: 361.177 0.066 +87: Performance: 209.036 0.115 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +87: Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -313426,16 +313541,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -87: COM removal frequency is set to (5). -87: Other settings require a global communication frequency of 2. -87: Note that this will require additional global communication steps, -87: which will reduce performance when using multiple ranks. -87: Consider setting nstcomm to a multiple of 2. -87: -87: -87: There were 3 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -313445,6 +313550,16 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +87: COM removal frequency is set to (5). +87: Other settings require a global communication frequency of 2. +87: Note that this will require additional global communication steps, +87: which will reduce performance when using multiple ranks. +87: Consider setting nstcomm to a multiple of 2. +87: +87: +87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -313462,18 +313577,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.007 0.004 196.9 +87: Time: 0.010 0.005 197.9 87: (ns/day) (hour/ns) -87: Performance: 415.246 0.058 +87: Performance: 298.457 0.080 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file -87: Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -87: Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 0 time 0.000 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +87: Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -313527,13 +313642,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.008 0.004 197.4 +87: Time: 0.011 0.006 198.1 87: (ns/day) (hour/ns) -87: Performance: 364.112 0.066 +87: Performance: 260.998 0.092 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file @@ -313558,14 +313673,6 @@ 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data -87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. @@ -313575,6 +313682,14 @@ 87: 87: 87: There were 3 NOTEs +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -313592,13 +313707,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 197.5 +87: Time: 0.017 0.008 198.6 87: (ns/day) (hour/ns) -87: Performance: 234.225 0.102 +87: Performance: 175.726 0.137 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file @@ -313657,18 +313772,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 197.6 +87: Time: 0.014 0.007 198.3 87: (ns/day) (hour/ns) -87: Performance: 251.217 0.096 +87: Performance: 211.730 0.113 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (59 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (76 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -313697,14 +313812,14 @@ 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: 87: There were 2 NOTEs 87: 87: There was 1 WARNING 87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -313723,13 +313838,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.005 197.8 +87: Time: 0.032 0.016 199.0 87: (ns/day) (hour/ns) -87: Performance: 268.143 0.090 +87: Performance: 91.640 0.262 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -313753,6 +313868,10 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: +87: There were 2 NOTEs +87: +87: There was 1 WARNING +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -313762,10 +313881,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs -87: -87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -313783,18 +313898,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.007 0.004 195.1 +87: Time: 0.015 0.008 197.9 87: (ns/day) (hour/ns) -87: Performance: 382.005 0.063 +87: Performance: 187.571 0.128 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -87: Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +87: Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 0 time 0.000 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 2 time 0.002 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.004 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 14 time 0.014 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 14 time 0.014 Reading energy frame 7 time 0.007 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Last energy frame read 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -313817,6 +313932,10 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: +87: There were 2 NOTEs +87: +87: There was 1 WARNING +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -313826,10 +313945,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs -87: -87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -313847,18 +313962,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.007 0.003 196.5 +87: Time: 0.010 0.005 197.3 87: (ns/day) (hour/ns) -87: Performance: 442.222 0.054 +87: Performance: 289.338 0.083 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -87: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 4 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +87: Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -313912,13 +314027,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.006 197.0 +87: Time: 0.023 0.012 198.5 87: (ns/day) (hour/ns) -87: Performance: 265.950 0.090 +87: Performance: 124.460 0.193 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file @@ -313977,13 +314092,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.010 0.005 197.3 +87: Time: 0.021 0.011 198.7 87: (ns/day) (hour/ns) -87: Performance: 285.537 0.084 +87: Performance: 136.517 0.176 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file @@ -314042,18 +314157,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 50 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.010 0.005 196.8 +87: Time: 0.340 0.170 199.9 87: (ns/day) (hour/ns) -87: Performance: 289.053 0.083 +87: Performance: 8.644 2.777 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (59 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (391 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -314100,13 +314215,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 50 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.013 0.007 193.2 +87: Time: 0.922 0.461 200.0 87: (ns/day) (hour/ns) -87: Performance: 218.279 0.110 +87: Performance: 3.187 7.531 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -314152,18 +314267,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 50 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.008 0.004 196.2 +87: Time: 0.427 0.214 199.9 87: (ns/day) (hour/ns) -87: Performance: 379.020 0.063 +87: Performance: 6.879 3.489 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -87: Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 13 time 0.013 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +87: Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +87: Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -314208,18 +314323,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 50 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.007 0.004 195.1 +87: Time: 0.099 0.050 199.6 87: (ns/day) (hour/ns) -87: Performance: 396.524 0.061 +87: Performance: 29.610 0.811 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -87: Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 0 time 0.000 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +87: Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -314265,13 +314380,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.009 0.004 196.8 +87: Time: 0.046 0.023 199.0 87: (ns/day) (hour/ns) -87: Performance: 329.355 0.073 +87: Performance: 63.272 0.379 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file @@ -314296,6 +314411,8 @@ 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: +87: There were 2 NOTEs +87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -314303,8 +314420,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -314322,13 +314437,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 50 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.009 0.004 197.2 +87: Time: 0.078 0.039 199.6 87: (ns/day) (hour/ns) -87: Performance: 334.769 0.072 +87: Performance: 37.643 0.638 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file @@ -314351,8 +314466,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: There were 2 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -314362,6 +314475,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -314379,18 +314494,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.005 196.8 +87: Time: 0.056 0.028 199.4 87: (ns/day) (hour/ns) -87: Performance: 269.280 0.089 +87: Performance: 51.877 0.463 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (61 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (905 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -314417,9 +314532,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: There were 2 NOTEs -87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -314437,13 +314552,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.010 0.005 196.8 +87: Time: 0.083 0.042 199.7 87: (ns/day) (hour/ns) -87: Performance: 286.339 0.084 +87: Performance: 35.375 0.678 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -314469,9 +314584,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 2 NOTEs +87: +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -314489,18 +314604,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 43 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.008 0.004 195.9 +87: Time: 0.069 0.034 199.4 87: (ns/day) (hour/ns) -87: Performance: 360.944 0.066 +87: Performance: 42.610 0.563 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -87: Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -87: Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 1 time 0.001 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 1 time 0.001 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 6 time 0.006 Reading energy frame 2 time 0.002 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 11 time 0.011 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -314545,18 +314660,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.008 0.004 194.5 +87: Time: 0.078 0.039 199.6 87: (ns/day) (hour/ns) -87: Performance: 373.981 0.064 +87: Performance: 37.504 0.640 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -87: Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -314602,13 +314717,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.008 197.5 +87: Time: 0.043 0.022 198.8 87: (ns/day) (hour/ns) -87: Performance: 195.286 0.123 +87: Performance: 67.597 0.355 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file @@ -314631,6 +314746,8 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: +87: There were 2 NOTEs +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -314640,8 +314757,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -314659,13 +314774,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.009 0.004 195.1 +87: Time: 0.019 0.009 198.0 87: (ns/day) (hour/ns) -87: Performance: 330.637 0.073 +87: Performance: 156.273 0.154 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file @@ -314686,7 +314801,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -314697,6 +314811,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -314716,18 +314831,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 198.1 +87: Time: 0.017 0.008 197.9 87: (ns/day) (hour/ns) -87: Performance: 243.612 0.099 +87: Performance: 174.850 0.137 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (68 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (199 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -314749,7 +314864,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -314760,6 +314874,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -314783,9 +314898,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 198.5 +87: Time: 0.016 0.008 198.0 87: (ns/day) (hour/ns) -87: Performance: 204.766 0.117 +87: Performance: 179.630 0.134 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -314806,7 +314921,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -314817,6 +314931,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -314836,18 +314951,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.027 0.014 199.3 +87: Time: 0.010 0.005 196.8 87: (ns/day) (hour/ns) -87: Performance: 107.614 0.223 -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +87: Performance: 299.480 0.080 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.003 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 6 time 0.006 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -314869,6 +314984,16 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: +87: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +87: COM removal frequency is set to (5). +87: Other settings require a global communication frequency of 2. +87: Note that this will require additional global communication steps, +87: reduce performance when using multiple ranks. +87: Consider setting nstcomm to a multiple of 2. +87: +87: +87: There were 4 NOTEs +87: which will 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -314878,16 +315003,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -87: COM removal frequency is set to (5). -87: Other settings require a global communication frequency of 2. -87: Note that this will require additional global communication steps, -87: which will reduce performance when using multiple ranks. -87: Consider setting nstcomm to a multiple of 2. -87: -87: -87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -314905,18 +315020,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.009 0.005 197.8 +87: Time: 0.010 0.005 196.8 87: (ns/day) (hour/ns) -87: Performance: 321.048 0.075 +87: Performance: 299.859 0.080 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -87: Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 1 time 0.004 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +87: Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -314937,9 +315052,9 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: @@ -314979,12 +315094,12 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 197.4 +87: Time: 0.013 0.007 197.5 87: (ns/day) (hour/ns) -87: Performance: 244.347 0.098 -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +87: Performance: 217.697 0.110 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -315010,7 +315125,7 @@ 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: +87: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupli 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -315019,7 +315134,7 @@ 87: 87: This run will generate roughly 0 Mb of data 87: -87: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +87: ng_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. 87: Note that this will require additional global communication steps, @@ -315045,16 +315160,16 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.026 0.013 199.4 +87: Time: 0.016 0.008 198.0 87: (ns/day) (hour/ns) -87: Performance: 111.880 0.215 -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +87: Performance: 183.896 0.131 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -315115,18 +315230,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.028 0.014 199.3 +87: Time: 0.013 0.007 197.6 87: (ns/day) (hour/ns) -87: Performance: 103.132 0.233 +87: Performance: 216.036 0.111 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (98 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (73 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -315156,6 +315271,10 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: +87: There were 3 NOTEs +87: +87: There was 1 WARNING +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -315165,10 +315284,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 3 NOTEs -87: -87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -315186,13 +315301,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.038 0.019 199.5 +87: Time: 0.020 0.010 198.2 87: (ns/day) (hour/ns) -87: Performance: 76.111 0.315 +87: Performance: 145.759 0.165 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -315219,9 +315334,9 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: @@ -315251,18 +315366,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.007 0.004 196.9 +87: Time: 0.013 0.006 196.9 87: (ns/day) (hour/ns) -87: Performance: 388.093 0.062 -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +87: Performance: 228.649 0.105 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -87: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 10 time 0.010 Reading energy frame 7 time 0.007 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +87: Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +87: Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Last energy frame read 16 time 0.016 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -315288,7 +315403,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -315299,6 +315413,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 3 NOTEs 87: @@ -315320,18 +315435,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.009 0.005 196.6 +87: Time: 0.021 0.011 198.2 87: (ns/day) (hour/ns) -87: Performance: 312.332 0.077 +87: Performance: 139.122 0.173 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -87: Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 0 time 0.000 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +87: Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -315353,12 +315468,16 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 3 NOTEs +87: +87: There was 1 WARNING 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -315369,10 +315488,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 3 NOTEs -87: -87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -315390,13 +315505,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 50 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.006 197.8 +87: Time: 0.365 0.184 199.0 87: (ns/day) (hour/ns) -87: Performance: 263.916 0.091 +87: Performance: 8.001 3.000 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file @@ -315430,6 +315545,10 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: +87: There were 3 NOTEs +87: +87: There was 1 WARNING +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -315439,10 +315558,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 3 NOTEs -87: -87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -315460,13 +315575,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 50 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.007 198.3 +87: Time: 0.867 0.434 200.0 87: (ns/day) (hour/ns) -87: Performance: 198.540 0.121 +87: Performance: 3.388 7.084 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file @@ -315498,7 +315613,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -315509,6 +315623,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 3 NOTEs 87: @@ -315534,14 +315649,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 197.5 +87: Time: 0.012 0.006 197.4 87: (ns/day) (hour/ns) -87: Performance: 246.769 0.097 +87: Performance: 233.427 0.103 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (78 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (961 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -315593,13 +315708,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 41 % of the run time was spent communicating energies, +87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.009 0.005 197.5 +87: Time: 0.016 0.008 194.3 87: (ns/day) (hour/ns) -87: Performance: 314.734 0.076 +87: Performance: 181.293 0.132 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -315620,7 +315735,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -315631,6 +315745,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -315650,18 +315765,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 42 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.005 197.7 +87: Time: 0.014 0.007 197.1 87: (ns/day) (hour/ns) -87: Performance: 276.204 0.087 +87: Performance: 201.775 0.119 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -87: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 6 time 0.006 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 11 time 0.011 Last energy frame read 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +87: Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 0 time 0.000 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 0 time 0.000 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -315683,7 +315798,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: @@ -315692,6 +315806,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -315711,18 +315826,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.008 0.004 197.1 +87: Time: 0.013 0.007 197.9 87: (ns/day) (hour/ns) -87: Performance: 376.910 0.064 +87: Performance: 224.058 0.107 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -87: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 1 time 0.004 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.004 Reading energy frame 9 time 0.009 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 10 time 0.010 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 4 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -315741,9 +315856,11 @@ 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 3 NOTEs 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -315754,8 +315871,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -315773,13 +315888,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 193.7 +87: Time: 0.014 0.007 198.1 87: (ns/day) (hour/ns) -87: Performance: 197.363 0.122 +87: Performance: 212.596 0.113 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file @@ -315807,8 +315922,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: There were 3 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -315818,6 +315931,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -315835,13 +315950,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.007 0.004 196.9 +87: Time: 0.017 0.009 197.8 87: (ns/day) (hour/ns) -87: Performance: 386.887 0.062 +87: Performance: 172.638 0.139 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file @@ -315897,18 +316012,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.006 197.8 +87: Time: 0.017 0.009 198.5 87: (ns/day) (hour/ns) -87: Performance: 265.240 0.090 +87: Performance: 167.631 0.143 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (62 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (86 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -315930,9 +316045,9 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: @@ -315960,13 +316075,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.010 0.005 197.5 +87: Time: 0.017 0.009 197.7 87: (ns/day) (hour/ns) -87: Performance: 304.520 0.079 +87: Performance: 170.916 0.140 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -316017,18 +316132,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.009 0.004 195.1 +87: Time: 0.012 0.006 197.7 87: (ns/day) (hour/ns) -87: Performance: 333.718 0.072 +87: Performance: 236.478 0.101 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +87: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.002 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 2 time 0.002 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.003 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.003 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 4 time 0.004 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 8 time 0.008 Reading energy frame 15 time 0.015 Reading energy frame 9 time 0.009 Reading energy frame 15 time 0.015 Reading energy frame 9 time 0.009 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 10 time 0.010 Last energy frame read 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -316078,18 +316193,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 42 % of the run time was spent communicating energies, +87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.010 0.005 185.9 +87: Time: 0.010 0.005 195.8 87: (ns/day) (hour/ns) -87: Performance: 277.792 0.086 +87: Performance: 288.235 0.083 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -87: Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +87: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +87: Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 0 time 0.000 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -316110,7 +316225,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -316121,6 +316235,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -316140,13 +316255,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.021 0.011 198.9 +87: Time: 0.030 0.015 198.3 87: (ns/day) (hour/ns) -87: Performance: 137.322 0.175 +87: Performance: 98.106 0.245 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file @@ -316172,9 +316287,9 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: @@ -316206,9 +316321,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.006 197.7 +87: Time: 0.012 0.006 197.0 87: (ns/day) (hour/ns) -87: Performance: 253.246 0.095 +87: Performance: 236.827 0.101 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file @@ -316236,14 +316351,14 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: There were 3 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: +87: +87: There were 3 NOTEs 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data @@ -316264,18 +316379,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.013 0.007 188.9 +87: Time: 0.015 0.008 197.3 87: (ns/day) (hour/ns) -87: Performance: 217.974 0.110 +87: Performance: 187.181 0.128 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (74 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (86 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -316322,13 +316437,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.013 0.007 197.7 +87: Time: 0.014 0.007 198.4 87: (ns/day) (hour/ns) -87: Performance: 222.119 0.108 +87: Performance: 203.858 0.118 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -316344,6 +316459,7 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -316354,7 +316470,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -316374,18 +316489,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.010 0.005 198.0 +87: Time: 0.014 0.007 198.5 87: (ns/day) (hour/ns) -87: Performance: 287.455 0.083 -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +87: Performance: 203.075 0.118 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +87: Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +87: Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -316438,18 +316553,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.006 0.003 197.1 +87: Time: 0.012 0.006 198.5 87: (ns/day) (hour/ns) -87: Performance: 470.813 0.051 +87: Performance: 234.671 0.102 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file -87: Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -87: Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +87: Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -316507,12 +316622,12 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 198.4 +87: Time: 0.015 0.007 198.5 87: (ns/day) (hour/ns) -87: Performance: 250.772 0.096 -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +87: Performance: 197.985 0.121 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -316530,7 +316645,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -316539,6 +316653,7 @@ 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: This run will generate roughly 0 Mb of data 87: @@ -316568,13 +316683,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.009 0.005 198.0 +87: Time: 0.021 0.011 199.0 87: (ns/day) (hour/ns) -87: Performance: 319.185 0.075 +87: Performance: 136.586 0.176 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file @@ -316597,6 +316712,14 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 100. @@ -316607,14 +316730,6 @@ 87: 87: There were 3 NOTEs 87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -316633,18 +316748,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.009 0.005 198.2 +87: Time: 0.021 0.011 199.0 87: (ns/day) (hour/ns) -87: Performance: 319.202 0.075 -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +87: Performance: 139.037 0.173 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (65 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (84 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -316669,6 +316784,10 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: +87: There were 2 NOTEs +87: +87: There was 1 WARNING +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -316678,10 +316797,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs -87: -87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -316699,13 +316814,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.047 0.024 199.4 +87: Time: 0.018 0.009 198.7 87: (ns/day) (hour/ns) -87: Performance: 62.328 0.385 +87: Performance: 160.115 0.150 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -316759,18 +316874,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.009 0.005 196.9 +87: Time: 0.023 0.012 198.8 87: (ns/day) (hour/ns) -87: Performance: 306.193 0.078 +87: Performance: 124.271 0.193 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.003 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 7 time 0.007 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 8 time 0.008 Last energy frame read 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file +87: Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file +87: Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -316801,11 +316916,11 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: +87: This run will generate roughly 0 Mb of data +87: 87: There were 2 NOTEs 87: 87: There was 1 WARNING -87: -87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -316823,18 +316938,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.009 0.004 197.6 +87: Time: 0.015 0.007 198.3 87: (ns/day) (hour/ns) -87: Performance: 340.826 0.070 -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file +87: Performance: 200.527 0.120 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -87: odicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Last energy frame read 4 time 0.016 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file +87: Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -316888,16 +317003,16 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 198.1 +87: Time: 0.020 0.010 198.9 87: (ns/day) (hour/ns) -87: Performance: 247.165 0.097 -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file +87: Performance: 143.482 0.167 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -316925,6 +317040,10 @@ 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: +87: There were 2 NOTEs +87: +87: There was 1 WARNING +87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -316932,10 +317051,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs -87: -87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -316953,16 +317068,16 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.006 198.1 +87: Time: 0.017 0.008 198.1 87: (ns/day) (hour/ns) -87: Performance: 259.541 0.092 -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file +87: Performance: 175.751 0.137 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -316988,10 +317103,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: There were 2 NOTEs -87: -87: There was 1 WARNING -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -317001,6 +317112,10 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 2 NOTEs +87: +87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -317018,18 +317133,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.006 197.9 +87: Time: 0.032 0.016 199.1 87: (ns/day) (hour/ns) -87: Performance: 260.838 0.092 -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file +87: Performance: 90.104 0.266 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (85 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (118 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -317076,13 +317191,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 198.5 +87: Time: 0.018 0.009 198.6 87: (ns/day) (hour/ns) -87: Performance: 206.877 0.116 +87: Performance: 159.510 0.150 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -317128,18 +317243,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.009 0.005 197.7 +87: Time: 0.011 0.006 197.3 87: (ns/day) (hour/ns) -87: Performance: 312.205 0.077 -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file +87: Performance: 260.496 0.092 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 14 time 0.014 Reading energy frame 12 time 0.012 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file +87: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file +87: Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 1 time 0.001 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 1 time 0.001 Last energy frame read 16 time 0.016 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -317184,18 +317299,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.007 0.004 197.1 +87: Time: 0.013 0.006 198.3 87: (ns/day) (hour/ns) -87: Performance: 391.584 0.061 -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file +87: Performance: 229.744 0.104 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Last energy frame read 4 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file +87: Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -317241,16 +317356,16 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.013 0.006 198.2 +87: Time: 0.018 0.009 198.7 87: (ns/day) (hour/ns) -87: Performance: 229.223 0.105 -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file +87: Performance: 161.095 0.149 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -317278,9 +317393,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 2 NOTEs +87: +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -317298,13 +317413,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.013 0.007 198.3 +87: Time: 0.034 0.017 199.0 87: (ns/day) (hour/ns) -87: Performance: 224.209 0.107 +87: Performance: 85.539 0.281 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file @@ -317355,18 +317470,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.006 197.2 +87: Time: 0.025 0.013 198.9 87: (ns/day) (hour/ns) -87: Performance: 253.423 0.095 +87: Performance: 116.979 0.205 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (72 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (94 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -317385,6 +317500,8 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: +87: There were 2 NOTEs +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -317394,8 +317511,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -317413,13 +317528,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 198.4 +87: Time: 0.021 0.011 198.9 87: (ns/day) (hour/ns) -87: Performance: 238.362 0.101 +87: Performance: 139.144 0.172 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -317437,6 +317552,8 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: +87: There were 2 NOTEs +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -317446,8 +317563,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -317465,18 +317580,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.009 0.004 197.5 +87: Time: 0.011 0.006 198.1 87: (ns/day) (hour/ns) -87: Performance: 338.048 0.071 +87: Performance: 263.380 0.091 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 6 time 0.006 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file +87: Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file +87: Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -317521,18 +317636,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 43 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.007 0.004 196.8 +87: Time: 0.012 0.006 198.2 87: (ns/day) (hour/ns) -87: Performance: 398.035 0.060 +87: Performance: 246.848 0.097 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 11 time 0.011 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 12 time 0.012 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 16 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Last energy frame read 4 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file +87: Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -317578,13 +317693,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.009 0.005 196.3 +87: Time: 0.016 0.008 198.0 87: (ns/day) (hour/ns) -87: Performance: 319.541 0.075 +87: Performance: 180.885 0.133 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file @@ -317639,12 +317754,12 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 197.4 +87: Time: 0.013 0.007 197.8 87: (ns/day) (hour/ns) -87: Performance: 232.466 0.103 -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file +87: Performance: 225.890 0.106 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -317692,18 +317807,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 195.7 +87: Time: 0.016 0.008 198.5 87: (ns/day) (hour/ns) -87: Performance: 200.988 0.119 +87: Performance: 183.545 0.131 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (74 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (82 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -317757,18 +317872,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.8%. -87: The balanceable part of the MD step is 58%, load imbalance is computed from this. +87: Average load imbalance: 0.9%. +87: The balanceable part of the MD step is 61%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.5%. 87: 87: -87: NOTE: 43 % of the run time was spent communicating energies, +87: NOTE: 42 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.008 196.3 +87: Time: 0.012 0.006 196.5 87: (ns/day) (hour/ns) -87: Performance: 194.044 0.124 +87: Performance: 244.047 0.098 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -317821,23 +317936,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.7%. -87: The balanceable part of the MD step is 58%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.0%. +87: Average load imbalance: 1.1%. +87: The balanceable part of the MD step is 59%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: -87: NOTE: 38 % of the run time was spent communicating energies, +87: NOTE: 42 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.008 0.004 184.5 +87: Time: 0.011 0.006 196.3 87: (ns/day) (hour/ns) -87: Performance: 334.524 0.072 +87: Performance: 264.505 0.091 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -87: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Last energy frame read 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file +87: Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file +87: Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 2 time 0.002 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 4 time 0.004 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Last energy frame read 16 time 0.016 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -317897,23 +318012,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.1%. +87: Average load imbalance: 1.6%. 87: The balanceable part of the MD step is 50%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.6%. +87: Part of the total run time spent waiting due to load imbalance: 0.8%. 87: 87: 87: NOTE: 42 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.009 0.005 194.7 +87: Time: 0.012 0.006 188.0 87: (ns/day) (hour/ns) -87: Performance: 311.945 0.077 +87: Performance: 236.755 0.101 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file -87: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -87: Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file +87: Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file +87: Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -317974,18 +318089,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.5%. -87: The balanceable part of the MD step is 45%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.6%. +87: Average load imbalance: 1.8%. +87: The balanceable part of the MD step is 48%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.8%. 87: 87: -87: NOTE: 43 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 195.4 +87: Time: 0.023 0.012 196.9 87: (ns/day) (hour/ns) -87: Performance: 246.972 0.097 +87: Performance: 125.296 0.192 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file @@ -318051,18 +318166,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.3%. -87: The balanceable part of the MD step is 46%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.5%. +87: Average load imbalance: 1.4%. +87: The balanceable part of the MD step is 47%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.7%. 87: 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 43 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.013 0.007 195.6 +87: Time: 0.016 0.008 196.9 87: (ns/day) (hour/ns) -87: Performance: 224.749 0.107 +87: Performance: 176.327 0.136 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file @@ -318127,24 +318242,25 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.1%. -87: The balanceable part of the MD step is 46%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.5%. +87: DLB was turned on during the run due to measured imbalance. +87: Average load imbalance: 5.3%. +87: The balanceable part of the MD step is 52%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 2.7%. +87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 87: 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.008 196.0 +87: Time: 0.017 0.008 197.0 87: (ns/day) (hour/ns) -87: Performance: 193.407 0.124 +87: Performance: 173.135 0.139 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (69 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (77 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -318206,18 +318322,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.3%. -87: The balanceable part of the MD step is 57%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.9%. +87: Average load imbalance: 1.0%. +87: The balanceable part of the MD step is 60%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: -87: NOTE: 41 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.013 0.007 195.3 +87: Time: 0.026 0.013 198.0 87: (ns/day) (hour/ns) -87: Performance: 224.761 0.107 +87: Performance: 111.434 0.215 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -318278,23 +318394,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.8%. -87: The balanceable part of the MD step is 55%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.0%. +87: Average load imbalance: 0.9%. +87: The balanceable part of the MD step is 58%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.5%. 87: 87: -87: NOTE: 42 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.006 194.8 +87: Time: 0.048 0.024 198.8 87: (ns/day) (hour/ns) -87: Performance: 257.512 0.093 +87: Performance: 60.828 0.395 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 6 time 0.006 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 8 time 0.008 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 8 time 0.008 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file +87: Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.001 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 1 time 0.001 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 3 time 0.003 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -318354,23 +318470,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.3%. -87: The balanceable part of the MD step is 58%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.9%. +87: Average load imbalance: 0.8%. +87: The balanceable part of the MD step is 53%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.4%. 87: 87: -87: NOTE: 41 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 196.2 +87: Time: 0.016 0.008 197.4 87: (ns/day) (hour/ns) -87: Performance: 210.615 0.114 +87: Performance: 186.273 0.129 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file -87: Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -87: Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file +87: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file +87: Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 0 time 0.000 Reading energy frame 10 time 0.010 Reading energy frame 0 time 0.000 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -318431,18 +318547,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.1%. -87: The balanceable part of the MD step is 49%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.5%. +87: Average load imbalance: 1.9%. +87: The balanceable part of the MD step is 51%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: -87: NOTE: 43 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 191.6 +87: Time: 0.022 0.011 197.7 87: (ns/day) (hour/ns) -87: Performance: 203.085 0.118 +87: Performance: 131.177 0.183 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file @@ -318508,18 +318624,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.9%. +87: Average load imbalance: 1.2%. 87: The balanceable part of the MD step is 53%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.0%. +87: Part of the total run time spent waiting due to load imbalance: 0.7%. 87: 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 195.5 +87: Time: 0.025 0.012 197.8 87: (ns/day) (hour/ns) -87: Performance: 179.082 0.134 +87: Performance: 118.261 0.203 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file @@ -318549,10 +318665,10 @@ 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: -87: .810 K for +87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: -87: NVE simulation: will use the initial temperature of 68 +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -318561,11 +318677,11 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 3 NOTEs 87: 87: There was 1 WARNING +87: +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -318585,23 +318701,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.6%. -87: The balanceable part of the MD step is 55%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.9%. +87: Average load imbalance: 0.9%. +87: The balanceable part of the MD step is 52%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.5%. 87: 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 196.8 +87: Time: 0.021 0.011 197.2 87: (ns/day) (hour/ns) -87: Performance: 185.334 0.129 +87: Performance: 137.375 0.175 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (82 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (116 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -318633,9 +318749,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: There were 3 NOTEs -87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -318655,18 +318771,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.9%. +87: Average load imbalance: 0.8%. 87: The balanceable part of the MD step is 60%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.5%. 87: 87: -87: NOTE: 42 % of the run time was spent communicating energies, +87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 195.6 +87: Time: 0.021 0.011 197.3 87: (ns/day) (hour/ns) -87: Performance: 240.756 0.100 +87: Performance: 139.744 0.172 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -318719,23 +318835,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.1%. -87: The balanceable part of the MD step is 59%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.7%. +87: Average load imbalance: 0.7%. +87: The balanceable part of the MD step is 58%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.4%. 87: 87: -87: NOTE: 43 % of the run time was spent communicating energies, +87: NOTE: 44 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.006 195.6 +87: Time: 0.015 0.007 196.8 87: (ns/day) (hour/ns) -87: Performance: 252.380 0.095 -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file +87: Performance: 198.236 0.121 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file +87: Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -318765,9 +318881,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 3 NOTEs +87: +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -318787,23 +318903,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.4%. -87: The balanceable part of the MD step is 54%, load imbalance is computed from this. +87: Average load imbalance: 1.2%. +87: The balanceable part of the MD step is 56%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.7%. 87: 87: -87: NOTE: 42 % of the run time was spent communicating energies, +87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.009 0.005 194.6 +87: Time: 0.015 0.007 196.8 87: (ns/day) (hour/ns) -87: Performance: 311.574 0.077 +87: Performance: 197.092 0.122 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -87: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file +87: Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file +87: Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -318815,10 +318931,6 @@ 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -318826,6 +318938,10 @@ 87: determining the Verlet buffer size 87: 87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -318856,18 +318972,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.7%. +87: Average load imbalance: 1.6%. 87: The balanceable part of the MD step is 52%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.9%. +87: Part of the total run time spent waiting due to load imbalance: 0.8%. 87: 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.008 191.5 +87: Time: 0.039 0.020 198.3 87: (ns/day) (hour/ns) -87: Performance: 192.699 0.125 +87: Performance: 74.987 0.320 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file @@ -318903,9 +319019,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: There were 3 NOTEs -87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -318925,18 +319041,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.7%. -87: The balanceable part of the MD step is 39%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.7%. +87: Average load imbalance: 1.1%. +87: The balanceable part of the MD step is 50%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.5%. 87: 87: -87: NOTE: 42 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.013 0.006 196.3 +87: Time: 0.029 0.014 197.7 87: (ns/day) (hour/ns) -87: Performance: 229.663 0.105 +87: Performance: 101.805 0.236 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file @@ -318972,9 +319088,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: There were 3 NOTEs -87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -318994,23 +319110,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.1%. +87: Average load imbalance: 1.0%. 87: The balanceable part of the MD step is 51%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.1%. +87: Part of the total run time spent waiting due to load imbalance: 0.5%. 87: 87: -87: NOTE: 40 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.010 0.005 188.0 +87: Time: 0.026 0.013 197.3 87: (ns/day) (hour/ns) -87: Performance: 283.415 0.085 +87: Performance: 110.081 0.218 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (68 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (104 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -319058,9 +319174,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.010 0.005 195.7 +87: Time: 0.020 0.010 196.6 87: (ns/day) (hour/ns) -87: Performance: 283.643 0.085 +87: Performance: 147.075 0.163 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -319107,14 +319223,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.008 0.004 191.8 +87: Time: 0.016 0.008 196.6 87: (ns/day) (hour/ns) -87: Performance: 369.196 0.065 -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file +87: Performance: 175.962 0.136 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -87: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file +87: Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -319168,14 +319284,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.008 0.004 193.9 +87: Time: 0.010 0.005 194.5 87: (ns/day) (hour/ns) -87: Performance: 343.591 0.070 +87: Performance: 296.696 0.081 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -87: Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file +87: Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 0 time 0.000 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -319230,9 +319346,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.010 0.005 193.3 +87: Time: 0.016 0.008 196.0 87: (ns/day) (hour/ns) -87: Performance: 286.819 0.084 +87: Performance: 175.545 0.137 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file @@ -319292,9 +319408,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.006 194.9 +87: Time: 0.022 0.011 196.7 87: (ns/day) (hour/ns) -87: Performance: 250.248 0.096 +87: Performance: 130.500 0.184 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file @@ -319317,16 +319433,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data -87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. @@ -319336,6 +319442,16 @@ 87: 87: 87: There were 3 NOTEs +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -319354,14 +319470,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.006 195.2 +87: Time: 0.056 0.028 198.7 87: (ns/day) (hour/ns) -87: Performance: 256.126 0.094 +87: Performance: 51.945 0.462 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (61 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (105 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -319417,9 +319533,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.008 196.6 +87: Time: 0.022 0.011 197.1 87: (ns/day) (hour/ns) -87: Performance: 194.445 0.123 +87: Performance: 132.678 0.181 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -319451,11 +319567,11 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: +87: This run will generate roughly 0 Mb of data +87: 87: There were 2 NOTEs 87: 87: There was 1 WARNING -87: -87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -319474,14 +319590,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.055 0.028 198.7 +87: Time: 0.017 0.009 196.6 87: (ns/day) (hour/ns) -87: Performance: 53.159 0.451 +87: Performance: 171.223 0.140 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 8 time 0.008 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 8 time 0.008 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Last energy frame read 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file +87: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file +87: Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 10 time 0.010 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 12 time 0.012 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 12 time 0.012 Last energy frame read 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -319535,14 +319651,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.411 0.206 199.8 +87: Time: 0.013 0.007 195.4 87: (ns/day) (hour/ns) -87: Performance: 7.141 3.361 -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file +87: Performance: 225.522 0.106 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 1 time 0.004 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -319597,12 +319713,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.285 0.143 199.7 +87: Time: 0.024 0.012 196.8 87: (ns/day) (hour/ns) -87: Performance: 10.299 2.330 -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file +87: Performance: 121.732 0.197 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -319632,15 +319748,15 @@ 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: +87: +87: There were 2 NOTEs +87: +87: There was 1 WARNING 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs -87: -87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -319659,13 +319775,13 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.127 0.064 199.2 +87: Time: 0.021 0.010 196.7 87: (ns/day) (hour/ns) -87: Performance: 23.083 1.040 +87: Performance: 140.605 0.171 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -319698,11 +319814,11 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 2 NOTEs 87: 87: There was 1 WARNING +87: +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -319721,14 +319837,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.081 0.041 198.0 +87: Time: 0.018 0.009 196.0 87: (ns/day) (hour/ns) -87: Performance: 36.101 0.665 +87: Performance: 159.442 0.151 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (571 ms) +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (94 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -319745,11 +319861,9 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: There were 2 NOTEs +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: @@ -319758,6 +319872,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -319776,9 +319892,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.013 0.006 194.7 +87: Time: 0.018 0.009 196.9 87: (ns/day) (hour/ns) -87: Performance: 227.517 0.105 +87: Performance: 160.633 0.149 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -319825,14 +319941,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 192.5 +87: Time: 0.017 0.009 196.5 87: (ns/day) (hour/ns) -87: Performance: 226.264 0.106 +87: Performance: 165.714 0.145 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -87: Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 10 time 0.010 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 10 time 0.010 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Last energy frame read 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 9 time 0.009 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 10 time 0.010 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 11 time 0.011 Last energy frame read 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -319878,14 +319994,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.010 0.005 188.7 +87: Time: 0.014 0.007 195.2 87: (ns/day) (hour/ns) -87: Performance: 278.987 0.086 +87: Performance: 209.819 0.114 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -87: Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 12 time 0.012 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 15 time 0.015 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -319911,9 +320027,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 2 NOTEs +87: +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -319932,13 +320048,13 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 193.6 +87: Time: 0.019 0.010 196.1 87: (ns/day) (hour/ns) -87: Performance: 228.615 0.105 +87: Performance: 151.746 0.158 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -319961,13 +320077,13 @@ 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: -87: -87: There were 2 NOTEs 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -319986,13 +320102,13 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 195.2 +87: Time: 0.031 0.016 192.9 87: (ns/day) (hour/ns) -87: Performance: 211.784 0.113 +87: Performance: 92.093 0.261 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -320040,14 +320156,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.020 0.011 192.5 +87: Time: 0.028 0.014 197.4 87: (ns/day) (hour/ns) -87: Performance: 139.131 0.172 +87: Performance: 101.915 0.235 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (77 ms) +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (99 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -320074,9 +320190,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 2 NOTEs +87: +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -320095,9 +320211,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 195.7 +87: Time: 0.023 0.012 197.1 87: (ns/day) (hour/ns) -87: Performance: 205.066 0.117 +87: Performance: 126.476 0.190 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -320144,14 +320260,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.006 195.1 +87: Time: 0.023 0.011 196.8 87: (ns/day) (hour/ns) -87: Performance: 266.964 0.090 +87: Performance: 127.742 0.188 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file -87: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -87: Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 10 time 0.010 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 13 time 0.013 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 11 time 0.011 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 13 time 0.013 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 13 time 0.013 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -320205,14 +320321,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 195.0 +87: Time: 0.017 0.009 196.1 87: (ns/day) (hour/ns) -87: Performance: 236.827 0.101 +87: Performance: 169.203 0.142 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file -87: Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -87: Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Last energy frame read 4 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file +87: Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -320236,10 +320352,6 @@ 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data -87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. @@ -320249,6 +320361,10 @@ 87: 87: 87: There were 3 NOTEs +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -320267,13 +320383,13 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.008 195.9 +87: Time: 0.022 0.011 197.2 87: (ns/day) (hour/ns) -87: Performance: 185.876 0.129 +87: Performance: 134.069 0.179 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -320292,14 +320408,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. @@ -320310,6 +320418,14 @@ 87: 87: There were 3 NOTEs 87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -320329,12 +320445,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.581 0.291 199.9 +87: Time: 0.035 0.018 198.3 87: (ns/day) (hour/ns) -87: Performance: 5.055 4.748 -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file +87: Performance: 83.484 0.287 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -320362,8 +320478,6 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. @@ -320373,6 +320487,8 @@ 87: 87: 87: There were 3 NOTEs +87: +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -320391,14 +320507,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.187 0.094 199.0 +87: Time: 0.021 0.011 197.5 87: (ns/day) (hour/ns) -87: Performance: 15.609 1.538 +87: Performance: 135.081 0.178 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (568 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (106 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -320456,9 +320572,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.018 0.009 196.4 +87: Time: 0.024 0.012 195.9 87: (ns/day) (hour/ns) -87: Performance: 156.672 0.153 +87: Performance: 118.308 0.203 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -320515,14 +320631,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.018 0.009 197.1 +87: Time: 0.021 0.011 197.3 87: (ns/day) (hour/ns) -87: Performance: 158.831 0.151 +87: Performance: 138.752 0.173 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file -87: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -87: Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.003 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.003 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 4 time 0.004 Reading energy frame 9 time 0.009 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 6 time 0.006 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Last energy frame read 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -320586,14 +320702,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.028 0.014 197.9 +87: Time: 0.024 0.012 197.0 87: (ns/day) (hour/ns) -87: Performance: 102.099 0.235 +87: Performance: 119.233 0.201 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file -87: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -87: Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 1 time 0.004 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 4 time 0.016 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 16 time 0.016 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Last energy frame read 4 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -320623,14 +320739,6 @@ 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data -87: 87: NOTE 5 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. @@ -320640,6 +320748,14 @@ 87: 87: 87: There were 5 NOTEs +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -320658,9 +320774,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.033 0.017 197.9 +87: Time: 0.019 0.010 196.9 87: (ns/day) (hour/ns) -87: Performance: 87.756 0.273 +87: Performance: 153.108 0.157 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file @@ -320730,9 +320846,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.018 0.009 196.2 +87: Time: 0.019 0.010 197.0 87: (ns/day) (hour/ns) -87: Performance: 159.694 0.150 +87: Performance: 148.572 0.162 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file @@ -320802,14 +320918,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.020 0.010 195.5 +87: Time: 0.025 0.013 197.5 87: (ns/day) (hour/ns) -87: Performance: 140.253 0.171 +87: Performance: 117.459 0.204 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (112 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (105 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -320857,9 +320973,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.064 0.032 198.9 +87: Time: 0.016 0.008 197.0 87: (ns/day) (hour/ns) -87: Performance: 45.545 0.527 +87: Performance: 184.753 0.130 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -320879,8 +320995,6 @@ 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: -87: There were 2 NOTEs -87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -320888,6 +321002,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -320906,14 +321022,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.035 0.018 198.5 +87: Time: 0.020 0.010 197.4 87: (ns/day) (hour/ns) -87: Performance: 82.880 0.290 +87: Performance: 143.438 0.167 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 6 time 0.006 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 7 time 0.007 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 8 time 0.008 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -320959,14 +321075,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.036 0.018 197.9 +87: Time: 0.013 0.007 196.4 87: (ns/day) (hour/ns) -87: Performance: 81.787 0.293 +87: Performance: 219.786 0.109 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file -87: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -87: Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 0 time 0.000 Reading energy frame 6 time 0.006 Reading energy frame 0 time 0.000 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 1 time 0.004 Reading energy frame 12 time 0.012 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 2 time 0.008 Reading energy frame 16 time 0.016 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Last energy frame read 4 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 7 time 0.007 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -320982,6 +321098,7 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -320990,7 +321107,6 @@ 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: This run will generate roughly 0 Mb of data 87: @@ -321013,9 +321129,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.069 0.035 199.0 +87: Time: 0.024 0.012 197.3 87: (ns/day) (hour/ns) -87: Performance: 42.110 0.570 +87: Performance: 120.515 0.199 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file @@ -321040,8 +321156,6 @@ 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: -87: There were 2 NOTEs -87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -321049,6 +321163,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -321067,13 +321183,13 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.266 0.133 199.7 +87: Time: 0.022 0.011 192.3 87: (ns/day) (hour/ns) -87: Performance: 11.023 2.177 +87: Performance: 130.902 0.183 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -321090,6 +321206,7 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -321098,11 +321215,10 @@ 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: There were 2 NOTEs 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -321121,20 +321237,20 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.089 0.045 199.4 +87: Time: 0.024 0.012 197.5 87: (ns/day) (hour/ns) -87: Performance: 32.961 0.728 +87: Performance: 120.622 0.199 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (332 ms) -87: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (3396 ms total) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (93 ms) +87: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (4466 ms total) 87: 87: [----------] Global test environment tear-down -87: [==========] 25 tests from 1 test suite ran. (3425 ms total) +87: [==========] 25 tests from 1 test suite ran. (4511 ms total) 87: [ PASSED ] 25 tests. -87/96 Test #87: MdrunCoordinationCouplingTests2Ranks ......... Passed 3.71 sec +87/96 Test #87: MdrunCoordinationCouplingTests2Ranks ......... Passed 4.81 sec test 88 Start 88: MdrunCoordinationConstraintsTests1Rank @@ -321178,8 +321294,6 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -321187,6 +321301,8 @@ 88: 88: 88: There were 4 NOTEs +88: +88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used @@ -321201,9 +321317,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.018 0.018 99.8 +88: Time: 0.008 0.008 99.5 88: (ns/day) (hour/ns) -88: Performance: 79.457 0.302 +88: Performance: 183.035 0.131 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -321229,6 +321345,12 @@ 88: determining the Verlet buffer size 88: 88: +88: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -321239,12 +321361,6 @@ 88: 88: This run will generate roughly 0 Mb of data 88: -88: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: 88: There were 4 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -321260,9 +321376,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.015 0.016 99.8 +88: Time: 0.008 0.008 99.3 88: (ns/day) (hour/ns) -88: Performance: 94.740 0.253 +88: Performance: 187.875 0.128 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -321304,6 +321420,8 @@ 88: 88: 88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 5 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: COM removal frequency is set to (5). 88: Other settings require a global communication frequency of 4. @@ -321313,8 +321431,6 @@ 88: 88: 88: There were 5 NOTEs -88: -88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used @@ -321329,9 +321445,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.013 0.013 99.5 +88: Time: 0.008 0.008 99.4 88: (ns/day) (hour/ns) -88: Performance: 115.153 0.208 +88: Performance: 176.329 0.136 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -321401,7 +321517,7 @@ 88: Core t (s) Wall t (s) (%) 88: Time: 0.030 0.030 99.8 88: (ns/day) (hour/ns) -88: Performance: 49.235 0.487 +88: Performance: 48.649 0.493 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 88: @@ -321430,10 +321546,6 @@ 88: determining the Verlet buffer size 88: 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -321450,6 +321562,10 @@ 88: 88: There were 5 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup @@ -321469,9 +321585,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.006 0.006 99.1 +88: Time: 0.010 0.010 99.4 88: (ns/day) (hour/ns) -88: Performance: 247.066 0.097 +88: Performance: 144.361 0.166 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 88: @@ -321500,6 +321616,16 @@ 88: determining the Verlet buffer size 88: 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -321515,16 +321641,6 @@ 88: 88: 88: There were 5 NOTEs -88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: -88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used @@ -321539,12 +321655,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.005 0.005 99.0 +88: Time: 0.010 0.010 99.4 88: (ns/day) (hour/ns) -88: Performance: 278.118 0.086 +88: Performance: 152.452 0.157 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1543 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1397 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -321577,9 +321693,6 @@ 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: -88: This run will generate roughly 0 Mb of data 88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -321588,6 +321701,9 @@ 88: 88: 88: There were 4 NOTEs +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used @@ -321602,9 +321718,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.071 0.071 99.9 +88: Time: 0.013 0.013 99.5 88: (ns/day) (hour/ns) -88: Performance: 20.733 1.158 +88: Performance: 116.539 0.206 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -321638,8 +321754,6 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -321647,6 +321761,8 @@ 88: 88: 88: There were 4 NOTEs +88: +88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used @@ -321661,9 +321777,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.004 0.005 99.0 +88: Time: 0.005 0.005 99.2 88: (ns/day) (hour/ns) -88: Performance: 323.986 0.074 +88: Performance: 287.100 0.084 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -321699,14 +321815,14 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: This run will generate roughly 0 Mb of data -88: 88: There were 4 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -321722,9 +321838,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.525 0.525 100.0 +88: Time: 0.904 0.904 100.0 88: (ns/day) (hour/ns) -88: Performance: 2.798 8.578 +88: Performance: 1.625 14.769 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -321761,8 +321877,6 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -321770,6 +321884,8 @@ 88: 88: 88: There were 4 NOTEs +88: +88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used @@ -321784,9 +321900,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.006 0.006 99.3 +88: Time: 0.814 0.814 100.0 88: (ns/day) (hour/ns) -88: Performance: 241.582 0.099 +88: Performance: 1.804 13.304 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 88: @@ -321815,14 +321931,6 @@ 88: determining the Verlet buffer size 88: 88: -88: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 4 NOTEs -88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -321831,7 +321939,15 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: 88: This run will generate roughly 0 Mb of data +88: +88: There were 4 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used @@ -321846,9 +321962,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.007 0.007 98.7 +88: Time: 0.591 0.591 100.0 88: (ns/day) (hour/ns) -88: Performance: 200.723 0.120 +88: Performance: 2.483 9.665 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 88: @@ -321908,12 +322024,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.005 0.006 98.7 +88: Time: 0.830 0.830 100.0 88: (ns/day) (hour/ns) -88: Performance: 264.949 0.091 +88: Performance: 1.769 13.567 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (2512 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (5263 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -321940,7 +322056,13 @@ 88: determining the Verlet buffer size 88: 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +88: +88: aints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstrDetermining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: @@ -321950,12 +322072,6 @@ 88: 88: This run will generate roughly 0 Mb of data 88: -88: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: 88: There were 4 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -321971,9 +322087,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.005 0.005 99.2 +88: Time: 0.284 0.284 100.0 88: (ns/day) (hour/ns) -88: Performance: 287.583 0.083 +88: Performance: 5.166 4.646 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -321999,6 +322115,14 @@ 88: determining the Verlet buffer size 88: 88: +88: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 4 NOTEs +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -322008,14 +322132,6 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: -88: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 4 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used @@ -322030,9 +322146,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.004 0.004 98.6 +88: Time: 0.694 0.694 100.0 88: (ns/day) (hour/ns) -88: Performance: 349.121 0.069 +88: Performance: 2.116 11.343 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -322091,9 +322207,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.005 0.005 98.6 +88: Time: 0.041 0.041 99.8 88: (ns/day) (hour/ns) -88: Performance: 295.813 0.081 +88: Performance: 35.407 0.678 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -322122,12 +322238,6 @@ 88: determining the Verlet buffer size 88: 88: -88: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -322136,9 +322246,15 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: There were 4 NOTEs -88: 88: This run will generate roughly 0 Mb of data +88: +88: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 4 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used @@ -322153,9 +322269,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.006 0.006 99.3 +88: Time: 0.009 0.009 99.2 88: (ns/day) (hour/ns) -88: Performance: 250.197 0.096 +88: Performance: 168.686 0.142 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 88: @@ -322192,14 +322308,14 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: This run will generate roughly 0 Mb of data -88: 88: There were 4 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -322215,9 +322331,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.014 0.014 99.3 +88: Time: 0.008 0.008 98.9 88: (ns/day) (hour/ns) -88: Performance: 106.960 0.224 +88: Performance: 183.155 0.131 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 88: @@ -322277,12 +322393,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.004 0.004 98.1 +88: Time: 0.014 0.014 99.4 88: (ns/day) (hour/ns) -88: Performance: 339.932 0.071 +88: Performance: 102.283 0.235 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1449 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (3012 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -322304,12 +322420,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -322320,6 +322430,12 @@ 88: 88: This run will generate roughly 0 Mb of data 88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: 88: There were 3 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -322336,9 +322452,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.004 0.004 98.5 +88: Time: 0.008 0.009 98.8 88: (ns/day) (hour/ns) -88: Performance: 369.429 0.065 +88: Performance: 171.151 0.140 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -322367,8 +322483,6 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -322376,6 +322490,8 @@ 88: 88: 88: There were 3 NOTEs +88: +88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -322391,9 +322507,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.007 0.007 99.0 +88: Time: 0.485 0.485 100.0 88: (ns/day) (hour/ns) -88: Performance: 220.021 0.109 +88: Performance: 3.026 7.931 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -322456,9 +322572,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.003 0.003 97.7 +88: Time: 0.561 0.561 100.0 88: (ns/day) (hour/ns) -88: Performance: 495.862 0.048 +88: Performance: 2.616 9.174 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -322482,14 +322598,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -322506,6 +322614,14 @@ 88: 88: There were 4 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: 88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -322522,9 +322638,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.005 0.005 99.2 +88: Time: 0.279 0.279 100.0 88: (ns/day) (hour/ns) -88: Performance: 298.016 0.081 +88: Performance: 5.258 4.565 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 88: @@ -322548,16 +322664,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -322573,6 +322679,16 @@ 88: 88: 88: There were 4 NOTEs +88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -322588,9 +322704,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.039 0.039 99.9 +88: Time: 0.010 0.010 99.3 88: (ns/day) (hour/ns) -88: Performance: 37.916 0.633 +88: Performance: 153.397 0.156 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 88: @@ -322620,16 +322736,6 @@ 88: 88: 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: COM removal frequency is set to (5). 88: Other settings require a global communication frequency of 2. @@ -322639,6 +322745,16 @@ 88: 88: 88: There were 4 NOTEs +88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -322654,12 +322770,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.004 0.004 99.0 +88: Time: 0.007 0.007 98.9 88: (ns/day) (hour/ns) -88: Performance: 396.664 0.061 +88: Performance: 200.006 0.120 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1465 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (2981 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -322681,6 +322797,14 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 3 NOTEs +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -322690,14 +322814,6 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 3 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -322713,9 +322829,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.005 0.006 99.3 +88: Time: 0.011 0.011 99.2 88: (ns/day) (hour/ns) -88: Performance: 265.956 0.090 +88: Performance: 137.701 0.174 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -322740,6 +322856,12 @@ 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -322747,12 +322869,6 @@ 88: 88: 88: There were 3 NOTEs -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: -88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -322768,9 +322884,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.004 0.004 98.9 +88: Time: 0.007 0.007 98.8 88: (ns/day) (hour/ns) -88: Performance: 406.425 0.059 +88: Performance: 207.420 0.116 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -322793,6 +322909,12 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -322801,15 +322923,9 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: This run will generate roughly 0 Mb of data -88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: 88: There were 3 NOTEs +88: +88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -322825,9 +322941,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.004 0.004 98.2 +88: Time: 0.308 0.308 100.0 88: (ns/day) (hour/ns) -88: Performance: 369.229 0.065 +88: Performance: 4.770 5.032 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -322851,6 +322967,12 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -322861,12 +322983,6 @@ 88: 88: This run will generate roughly 0 Mb of data 88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: 88: There were 3 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -322883,9 +322999,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.005 0.005 99.2 +88: Time: 1.220 1.220 100.0 88: (ns/day) (hour/ns) -88: Performance: 299.815 0.080 +88: Performance: 1.204 19.937 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 88: @@ -322909,6 +323025,14 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 3 NOTEs +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -322918,14 +323042,6 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 3 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -322941,9 +323057,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.005 0.005 98.6 +88: Time: 0.011 0.011 99.1 88: (ns/day) (hour/ns) -88: Performance: 295.458 0.081 +88: Performance: 134.113 0.179 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 88: @@ -322975,14 +323091,14 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: +88: This run will generate roughly 0 Mb of data +88: 88: There were 3 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -322999,12 +323115,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.005 0.005 99.2 +88: Time: 0.007 0.007 98.8 88: (ns/day) (hour/ns) -88: Performance: 280.767 0.085 +88: Performance: 210.439 0.114 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1313 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (3318 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -323034,12 +323150,12 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: +88: 88: This run will generate roughly 0 Mb of data 88: 88: There were 3 NOTEs @@ -323058,9 +323174,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.007 0.007 99.2 +88: Time: 0.264 0.264 100.0 88: (ns/day) (hour/ns) -88: Performance: 202.998 0.118 +88: Performance: 5.563 4.314 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -323113,9 +323229,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.003 0.003 98.8 +88: Time: 0.007 0.007 98.9 88: (ns/day) (hour/ns) -88: Performance: 427.878 0.056 +88: Performance: 210.597 0.114 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -323128,8 +323244,8 @@ 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 88: Setting nstcalcenergy (100) equal to nstenergy (4) 88: -88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 +88: Generated 330891 of the 330891 non-bonded parameter combinations 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: @@ -323170,9 +323286,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.003 0.003 98.1 +88: Time: 0.009 0.009 99.2 88: (ns/day) (hour/ns) -88: Performance: 435.778 0.055 +88: Performance: 159.634 0.150 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -323202,8 +323318,6 @@ 88: 88: 88: -88: There were 3 NOTEs -88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -323213,6 +323327,8 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data +88: +88: There were 3 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -323228,9 +323344,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.005 0.005 98.8 +88: Time: 0.013 0.013 99.2 88: (ns/day) (hour/ns) -88: Performance: 316.577 0.076 +88: Performance: 114.729 0.209 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 88: @@ -323254,12 +323370,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -323270,6 +323380,12 @@ 88: 88: This run will generate roughly 0 Mb of data 88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: 88: There were 3 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -323286,9 +323402,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.006 0.006 99.3 +88: Time: 0.009 0.009 99.1 88: (ns/day) (hour/ns) -88: Performance: 242.000 0.099 +88: Performance: 163.894 0.146 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 88: @@ -323344,12 +323460,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.005 0.005 98.7 +88: Time: 0.011 0.011 99.1 88: (ns/day) (hour/ns) -88: Performance: 268.951 0.089 +88: Performance: 135.039 0.178 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1328 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1861 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -323379,8 +323495,6 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -323388,6 +323502,8 @@ 88: 88: 88: There were 3 NOTEs +88: +88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -323403,9 +323519,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.007 0.007 99.5 +88: Time: 0.009 0.009 99.1 88: (ns/day) (hour/ns) -88: Performance: 200.749 0.120 +88: Performance: 157.798 0.152 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -323428,14 +323544,6 @@ 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -323443,6 +323551,14 @@ 88: 88: 88: There were 3 NOTEs +88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -323458,9 +323574,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.005 0.005 98.9 +88: Time: 0.007 0.007 97.1 88: (ns/day) (hour/ns) -88: Performance: 294.610 0.081 +88: Performance: 202.604 0.118 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -323523,9 +323639,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.008 0.008 99.6 +88: Time: 0.008 0.008 99.1 88: (ns/day) (hour/ns) -88: Performance: 176.688 0.136 +88: Performance: 190.654 0.126 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -323539,8 +323655,8 @@ 88: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 88: setting nstcomm equal to nstcalcenergy for less overhead 88: -88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 +88: Generated 330891 of the 330891 non-bonded parameter combinations 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: @@ -323557,14 +323673,14 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: COM removal frequency is set to (5). 88: Other settings require a global communication frequency of 100. @@ -323589,9 +323705,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.004 0.004 99.2 +88: Time: 0.018 0.019 99.6 88: (ns/day) (hour/ns) -88: Performance: 369.828 0.065 +88: Performance: 79.291 0.303 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 88: @@ -323615,6 +323731,12 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -323623,12 +323745,6 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: 88: This run will generate roughly 0 Mb of data 88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -323655,9 +323771,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.006 0.006 99.5 +88: Time: 0.012 0.012 99.2 88: (ns/day) (hour/ns) -88: Performance: 234.003 0.103 +88: Performance: 120.512 0.199 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 88: @@ -323689,6 +323805,8 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -323704,8 +323822,6 @@ 88: 88: 88: There were 4 NOTEs -88: -88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -323721,12 +323837,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.006 0.006 99.4 +88: Time: 0.011 0.011 99.2 88: (ns/day) (hour/ns) -88: Performance: 250.156 0.096 +88: Performance: 134.037 0.179 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1480 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1769 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -323756,8 +323872,6 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -323765,6 +323879,8 @@ 88: 88: 88: There were 3 NOTEs +88: +88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -323780,9 +323896,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.006 0.006 99.1 +88: Time: 0.008 0.008 99.0 88: (ns/day) (hour/ns) -88: Performance: 259.361 0.093 +88: Performance: 188.697 0.127 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -323835,9 +323951,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.004 0.004 99.2 +88: Time: 0.006 0.006 98.9 88: (ns/day) (hour/ns) -88: Performance: 366.157 0.066 +88: Performance: 228.517 0.105 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -323866,6 +323982,10 @@ 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -323873,10 +323993,6 @@ 88: 88: 88: There were 3 NOTEs -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: -88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -323892,9 +324008,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.004 0.004 99.2 +88: Time: 0.011 0.011 99.5 88: (ns/day) (hour/ns) -88: Performance: 331.482 0.072 +88: Performance: 131.185 0.183 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -323950,9 +324066,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.005 0.005 98.5 +88: Time: 0.441 0.441 100.0 88: (ns/day) (hour/ns) -88: Performance: 291.267 0.082 +88: Performance: 3.331 7.205 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 88: @@ -323976,13 +324092,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -323990,6 +324099,13 @@ 88: 88: 88: There were 3 NOTEs +88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data @@ -324008,9 +324124,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.004 0.004 99.0 +88: Time: 0.012 0.012 99.3 88: (ns/day) (hour/ns) -88: Performance: 338.773 0.071 +88: Performance: 120.967 0.198 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 88: @@ -324034,12 +324150,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -324048,6 +324158,12 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: 88: This run will generate roughly 0 Mb of data 88: 88: There were 3 NOTEs @@ -324066,12 +324182,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.006 0.006 99.5 +88: Time: 0.015 0.015 99.4 88: (ns/day) (hour/ns) -88: Performance: 227.454 0.106 +88: Performance: 97.342 0.247 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1391 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (2193 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -324093,6 +324209,12 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -324101,12 +324223,6 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: 88: This run will generate roughly 0 Mb of data 88: 88: There were 3 NOTEs @@ -324125,9 +324241,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.005 0.005 99.3 +88: Time: 0.011 0.011 99.4 88: (ns/day) (hour/ns) -88: Performance: 308.585 0.078 +88: Performance: 134.564 0.178 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -324180,9 +324296,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.004 0.004 98.8 +88: Time: 0.013 0.013 99.4 88: (ns/day) (hour/ns) -88: Performance: 337.271 0.071 +88: Performance: 111.040 0.216 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -324237,9 +324353,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.004 0.004 98.8 +88: Time: 0.011 0.011 99.2 88: (ns/day) (hour/ns) -88: Performance: 350.133 0.069 +88: Performance: 134.982 0.178 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -324295,9 +324411,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.006 0.006 99.4 +88: Time: 0.010 0.010 99.2 88: (ns/day) (hour/ns) -88: Performance: 263.600 0.091 +88: Performance: 143.050 0.168 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 88: @@ -324321,12 +324437,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -324337,6 +324447,12 @@ 88: 88: This run will generate roughly 0 Mb of data 88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: 88: There were 3 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -324353,9 +324469,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.004 0.004 99.1 +88: Time: 0.013 0.014 99.4 88: (ns/day) (hour/ns) -88: Performance: 334.016 0.072 +88: Performance: 108.259 0.222 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 88: @@ -324411,12 +324527,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.014 0.015 99.5 +88: Time: 0.012 0.012 99.3 88: (ns/day) (hour/ns) -88: Performance: 101.292 0.237 +88: Performance: 120.409 0.199 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1382 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1737 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -324443,6 +324559,12 @@ 88: determining the Verlet buffer size 88: 88: +88: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -324453,12 +324575,6 @@ 88: 88: This run will generate roughly 0 Mb of data 88: -88: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: 88: There were 4 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -324474,9 +324590,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.008 0.008 99.6 +88: Time: 0.020 0.020 99.7 88: (ns/day) (hour/ns) -88: Performance: 185.829 0.129 +88: Performance: 73.714 0.326 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -324533,9 +324649,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.006 0.006 99.1 +88: Time: 0.239 0.239 99.9 88: (ns/day) (hour/ns) -88: Performance: 248.141 0.097 +88: Performance: 6.138 3.910 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -324569,6 +324685,7 @@ 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -324576,7 +324693,7 @@ 88: 88: 88: -88: aints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: +88: NOTE 5 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: COM removal frequency is set to (5). 88: Other settings require a global communication frequency of 4. 88: Note that this will require additional global communication steps, @@ -324585,7 +324702,6 @@ 88: 88: 88: There were 5 NOTEs -88: NOTE 5 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstrNote that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -324602,9 +324718,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.007 0.007 99.6 +88: Time: 0.011 0.011 99.5 88: (ns/day) (hour/ns) -88: Performance: 211.959 0.113 +88: Performance: 130.480 0.184 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -324639,16 +324755,6 @@ 88: 88: 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 5 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: COM removal frequency is set to (5). 88: Other settings require a global communication frequency of 100. @@ -324658,6 +324764,16 @@ 88: 88: 88: There were 5 NOTEs +88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used @@ -324672,9 +324788,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.006 0.006 99.5 +88: Time: 0.014 0.014 99.7 88: (ns/day) (hour/ns) -88: Performance: 239.824 0.100 +88: Performance: 102.790 0.233 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 88: @@ -324703,16 +324819,6 @@ 88: determining the Verlet buffer size 88: 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -324728,6 +324834,16 @@ 88: 88: 88: There were 5 NOTEs +88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used @@ -324742,9 +324858,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.016 0.016 99.8 +88: Time: 0.012 0.012 99.5 88: (ns/day) (hour/ns) -88: Performance: 91.558 0.262 +88: Performance: 119.788 0.200 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 88: @@ -324773,22 +324889,12 @@ 88: determining the Verlet buffer size 88: 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 5 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: COM removal frequency is set to (5). 88: Other settings require a global communication frequency of 100. @@ -324798,6 +324904,16 @@ 88: 88: 88: There were 5 NOTEs +88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used @@ -324812,12 +324928,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.012 0.012 99.8 +88: Time: 0.011 0.011 99.4 88: (ns/day) (hour/ns) -88: Performance: 124.363 0.193 +88: Performance: 136.128 0.176 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1383 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1980 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -324844,6 +324960,14 @@ 88: determining the Verlet buffer size 88: 88: +88: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 4 NOTEs +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -324853,14 +324977,6 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: -88: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 4 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used @@ -324875,9 +324991,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.010 0.010 99.7 +88: Time: 0.013 0.013 99.6 88: (ns/day) (hour/ns) -88: Performance: 148.063 0.162 +88: Performance: 113.207 0.212 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -324911,14 +325027,14 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: This run will generate roughly 0 Mb of data -88: 88: There were 4 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -324934,9 +325050,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.296 0.296 100.0 +88: Time: 0.013 0.014 99.6 88: (ns/day) (hour/ns) -88: Performance: 4.962 4.836 +88: Performance: 108.679 0.221 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -324995,9 +325111,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.489 0.489 100.0 +88: Time: 0.008 0.008 99.4 88: (ns/day) (hour/ns) -88: Performance: 3.005 7.987 +88: Performance: 172.861 0.139 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -325057,9 +325173,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.294 0.294 100.0 +88: Time: 0.027 0.027 99.8 88: (ns/day) (hour/ns) -88: Performance: 5.000 4.800 +88: Performance: 53.565 0.448 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 88: @@ -325119,9 +325235,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.006 0.006 99.5 +88: Time: 0.013 0.013 99.6 88: (ns/day) (hour/ns) -88: Performance: 251.977 0.095 +88: Performance: 114.607 0.209 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 88: @@ -325156,8 +325272,6 @@ 88: 88: 88: -88: There were 4 NOTEs -88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -325167,6 +325281,8 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data +88: +88: There were 4 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used @@ -325181,12 +325297,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.008 0.008 99.5 +88: Time: 0.011 0.011 99.6 88: (ns/day) (hour/ns) -88: Performance: 191.883 0.125 +88: Performance: 138.012 0.174 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (3543 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1475 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -325210,14 +325326,6 @@ 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -325225,6 +325333,14 @@ 88: 88: 88: There were 3 NOTEs +88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -325240,9 +325356,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.007 0.007 99.4 +88: Time: 0.013 0.013 99.4 88: (ns/day) (hour/ns) -88: Performance: 219.324 0.109 +88: Performance: 109.054 0.220 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -325295,9 +325411,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.005 0.005 98.6 +88: Time: 0.008 0.008 98.8 88: (ns/day) (hour/ns) -88: Performance: 285.002 0.084 +88: Performance: 182.867 0.131 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -325320,6 +325436,14 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -325336,14 +325460,6 @@ 88: 88: There were 4 NOTEs 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: 88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -325360,9 +325476,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.005 0.005 99.1 +88: Time: 0.012 0.012 99.5 88: (ns/day) (hour/ns) -88: Performance: 270.486 0.089 +88: Performance: 119.137 0.201 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -325386,12 +325502,22 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: COM removal frequency is set to (5). 88: Other settings require a global communication frequency of 2. @@ -325401,16 +325527,6 @@ 88: 88: 88: There were 4 NOTEs -88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: -88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -325426,9 +325542,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.006 0.006 99.3 +88: Time: 0.014 0.015 99.6 88: (ns/day) (hour/ns) -88: Performance: 231.479 0.104 +88: Performance: 101.083 0.237 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 88: @@ -325492,9 +325608,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.006 0.006 99.3 +88: Time: 0.020 0.020 99.7 88: (ns/day) (hour/ns) -88: Performance: 256.520 0.094 +88: Performance: 74.475 0.322 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 88: @@ -325526,6 +325642,8 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -325541,8 +325659,6 @@ 88: 88: 88: There were 4 NOTEs -88: -88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -325558,12 +325674,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.006 0.006 99.3 +88: Time: 0.052 0.053 99.9 88: (ns/day) (hour/ns) -88: Performance: 245.893 0.098 +88: Performance: 27.972 0.858 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1340 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1459 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -325591,8 +325707,6 @@ 88: 88: 88: -88: There were 3 NOTEs -88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -325602,6 +325716,8 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data +88: +88: There were 3 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -325617,9 +325733,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.007 0.007 99.3 +88: Time: 0.009 0.009 99.1 88: (ns/day) (hour/ns) -88: Performance: 214.662 0.112 +88: Performance: 167.973 0.143 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -325640,6 +325756,14 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 3 NOTEs +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -325648,15 +325772,7 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: 88: This run will generate roughly 0 Mb of data -88: -88: There were 3 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -325672,9 +325788,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.006 0.006 99.5 +88: Time: 0.006 0.006 98.8 88: (ns/day) (hour/ns) -88: Performance: 252.122 0.095 +88: Performance: 237.558 0.101 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -325729,9 +325845,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.005 0.005 98.9 +88: Time: 0.007 0.007 98.7 88: (ns/day) (hour/ns) -88: Performance: 315.637 0.076 +88: Performance: 212.544 0.113 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -325787,9 +325903,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.106 0.106 99.9 +88: Time: 1.073 1.073 100.0 88: (ns/day) (hour/ns) -88: Performance: 13.900 1.727 +88: Performance: 1.369 17.536 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 88: @@ -325813,14 +325929,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 3 NOTEs -88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -325830,6 +325938,14 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data +88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 3 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -325845,9 +325961,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.006 0.006 99.2 +88: Time: 0.566 0.566 100.0 88: (ns/day) (hour/ns) -88: Performance: 256.467 0.094 +88: Performance: 2.594 9.254 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 88: @@ -325871,14 +325987,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 3 NOTEs -88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -325887,6 +325995,14 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 3 NOTEs +88: 88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -325903,18 +326019,18 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.005 0.005 99.4 +88: Time: 0.010 0.010 99.6 88: (ns/day) (hour/ns) -88: Performance: 270.332 0.089 +88: Performance: 150.457 0.160 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1594 ms) -88: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (21729 ms total) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (3367 ms) +88: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (31817 ms total) 88: 88: [----------] Global test environment tear-down -88: [==========] 13 tests from 1 test suite ran. (21757 ms total) +88: [==========] 13 tests from 1 test suite ran. (31856 ms total) 88: [ PASSED ] 13 tests. -88/96 Test #88: MdrunCoordinationConstraintsTests1Rank ....... Passed 22.05 sec +88/96 Test #88: MdrunCoordinationConstraintsTests1Rank ....... Passed 32.15 sec test 89 Start 89: MdrunCoordinationConstraintsTests2Ranks @@ -325958,14 +326074,14 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: +89: This run will generate roughly 0 Mb of data +89: 89: There were 4 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -325986,18 +326102,18 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 3.0%. -89: The balanceable part of the MD step is 51%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 1.5%. +89: Average load imbalance: 0.6%. +89: The balanceable part of the MD step is 52%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.3%. 89: 89: -89: NOTE: 40 % of the run time was spent communicating energies, +89: NOTE: 45 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.009 0.005 197.6 +89: Time: 0.016 0.008 198.2 89: (ns/day) (hour/ns) -89: Performance: 309.174 0.078 +89: Performance: 186.456 0.129 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -326059,23 +326175,23 @@ 89: 89: Dynamic load balancing report: 89: DLB got disabled because it was unsuitable to use. -89: Average load imbalance: 4.6%. -89: The balanceable part of the MD step is 47%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 2.2%. +89: Average load imbalance: 4.1%. +89: The balanceable part of the MD step is 49%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 2.0%. 89: 89: -89: NOTE: 50 % of the run time was spent communicating energies, +89: NOTE: 48 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.191 0.095 199.9 +89: Time: 0.031 0.016 198.7 89: (ns/day) (hour/ns) -89: Performance: 15.398 1.559 +89: Performance: 92.994 0.258 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 13 time 0.013 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 4 time 0.004 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 6 time 0.006 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -326144,23 +326260,23 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.1%. -89: The balanceable part of the MD step is 37%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.4%. +89: Average load imbalance: 4.1%. +89: The balanceable part of the MD step is 39%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 1.6%. 89: 89: -89: NOTE: 43 % of the run time was spent communicating energies, +89: NOTE: 47 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.008 0.004 196.2 +89: Time: 0.022 0.011 198.8 89: (ns/day) (hour/ns) -89: Performance: 362.303 0.066 +89: Performance: 132.910 0.181 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -89: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +89: Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -326186,6 +326302,11 @@ 89: determining the Verlet buffer size 89: 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +89: +89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +89: +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -326201,11 +326322,6 @@ 89: 89: 89: There were 5 NOTEs -89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup @@ -326230,18 +326346,18 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 3.3%. -89: The balanceable part of the MD step is 38%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 1.2%. +89: Average load imbalance: 2.4%. +89: The balanceable part of the MD step is 37%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.9%. 89: 89: -89: NOTE: 44 % of the run time was spent communicating energies, +89: NOTE: 46 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.010 0.005 194.9 +89: Time: 0.017 0.008 197.3 89: (ns/day) (hour/ns) -89: Performance: 286.973 0.084 +89: Performance: 173.665 0.138 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file @@ -326272,6 +326388,16 @@ 89: determining the Verlet buffer size 89: 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +89: +89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -326287,16 +326413,6 @@ 89: 89: 89: There were 5 NOTEs -89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -326316,8 +326432,8 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.6%. -89: The balanceable part of the MD step is 37%, load imbalance is computed from this. +89: Average load imbalance: 0.5%. +89: The balanceable part of the MD step is 39%, load imbalance is computed from this. 89: Part of the total run time spent waiting due to load imbalance: 0.2%. 89: 89: @@ -326325,9 +326441,9 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.011 0.005 197.8 +89: Time: 0.015 0.008 197.4 89: (ns/day) (hour/ns) -89: Performance: 274.616 0.087 +89: Performance: 195.776 0.123 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file @@ -326358,6 +326474,12 @@ 89: determining the Verlet buffer size 89: 89: +89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -326366,12 +326488,6 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: 89: This run will generate roughly 0 Mb of data 89: 89: NOTE 5 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -326402,23 +326518,23 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.5%. -89: The balanceable part of the MD step is 36%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.5%. +89: Average load imbalance: 4.3%. +89: The balanceable part of the MD step is 40%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 1.7%. 89: 89: -89: NOTE: 44 % of the run time was spent communicating energies, +89: NOTE: 45 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.009 0.005 196.8 +89: Time: 0.016 0.008 197.5 89: (ns/day) (hour/ns) -89: Performance: 307.361 0.078 +89: Performance: 177.626 0.135 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1434 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1412 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -326453,14 +326569,14 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: There were 4 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -326481,18 +326597,18 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.9%. -89: The balanceable part of the MD step is 55%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.5%. +89: Average load imbalance: 0.6%. +89: The balanceable part of the MD step is 53%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.3%. 89: 89: -89: NOTE: 43 % of the run time was spent communicating energies, +89: NOTE: 44 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.011 0.006 197.6 +89: Time: 0.014 0.007 197.8 89: (ns/day) (hour/ns) -89: Performance: 258.398 0.093 +89: Performance: 202.318 0.119 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -326554,23 +326670,23 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.6%. -89: The balanceable part of the MD step is 49%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.3%. +89: Average load imbalance: 1.8%. +89: The balanceable part of the MD step is 48%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.9%. 89: 89: -89: NOTE: 43 % of the run time was spent communicating energies, +89: NOTE: 45 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.009 0.004 197.0 +89: Time: 0.013 0.007 197.6 89: (ns/day) (hour/ns) -89: Performance: 329.470 0.073 +89: Performance: 218.441 0.110 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -89: Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 0 time 0.000 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 0 time 0.000 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 1 time 0.001 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 1 time 0.001 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Last energy frame read 16 time 0.016 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 7 time 0.007 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 8 time 0.008 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Last energy frame read 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -326631,23 +326747,23 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 2.4%. +89: Average load imbalance: 1.5%. 89: The balanceable part of the MD step is 43%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 1.0%. +89: Part of the total run time spent waiting due to load imbalance: 0.7%. 89: 89: -89: NOTE: 42 % of the run time was spent communicating energies, +89: NOTE: 44 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.009 0.004 194.6 +89: Time: 0.011 0.006 196.1 89: (ns/day) (hour/ns) -89: Performance: 334.961 0.072 +89: Performance: 262.438 0.091 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file -89: Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -89: Reading energy frame 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 13 time 0.013 Reading energy frame 0 time 0.000 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Last energy frame read 4 time 0.016 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +89: Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -326673,14 +326789,6 @@ 89: determining the Verlet buffer size 89: 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -326689,6 +326797,14 @@ 89: 89: There were 4 NOTEs 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +89: +89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -326709,18 +326825,18 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.5%. +89: Average load imbalance: 1.4%. 89: The balanceable part of the MD step is 41%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.2%. +89: Part of the total run time spent waiting due to load imbalance: 0.6%. 89: 89: 89: NOTE: 46 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.011 0.006 197.6 +89: Time: 0.016 0.008 196.9 89: (ns/day) (hour/ns) -89: Performance: 256.382 0.094 +89: Performance: 184.651 0.130 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file @@ -326787,18 +326903,18 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.6%. -89: The balanceable part of the MD step is 39%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.6%. +89: Average load imbalance: 2.4%. +89: The balanceable part of the MD step is 41%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 1.0%. 89: 89: -89: NOTE: 45 % of the run time was spent communicating energies, +89: NOTE: 47 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.011 0.005 196.2 +89: Time: 0.018 0.009 197.5 89: (ns/day) (hour/ns) -89: Performance: 273.385 0.088 +89: Performance: 163.132 0.147 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file @@ -326829,6 +326945,14 @@ 89: determining the Verlet buffer size 89: 89: +89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 4 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -326837,15 +326961,7 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: 89: This run will generate roughly 0 Mb of data -89: -89: There were 4 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -326865,23 +326981,23 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.7%. -89: The balanceable part of the MD step is 43%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.7%. +89: Average load imbalance: 4.3%. +89: The balanceable part of the MD step is 41%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 1.8%. 89: 89: -89: NOTE: 44 % of the run time was spent communicating energies, +89: NOTE: 46 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.008 0.004 195.6 +89: Time: 0.013 0.007 197.0 89: (ns/day) (hour/ns) -89: Performance: 340.054 0.071 +89: Performance: 220.517 0.109 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1316 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1347 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -326944,18 +327060,18 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.3%. -89: The balanceable part of the MD step is 52%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.7%. +89: Average load imbalance: 0.9%. +89: The balanceable part of the MD step is 49%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.4%. 89: 89: -89: NOTE: 42 % of the run time was spent communicating energies, +89: NOTE: 44 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.011 0.006 197.0 +89: Time: 0.015 0.008 197.6 89: (ns/day) (hour/ns) -89: Performance: 263.577 0.091 +89: Performance: 192.431 0.125 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -327017,23 +327133,23 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.3%. -89: The balanceable part of the MD step is 47%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.6%. +89: Average load imbalance: 2.3%. +89: The balanceable part of the MD step is 49%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 1.1%. 89: 89: -89: NOTE: 41 % of the run time was spent communicating energies, +89: NOTE: 47 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.008 0.004 194.9 +89: Time: 0.035 0.017 198.6 89: (ns/day) (hour/ns) -89: Performance: 370.941 0.065 +89: Performance: 84.158 0.285 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -89: Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.003 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.003 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.004 Reading energy frame 9 time 0.009 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 9 time 0.009 Reading energy frame 5 time 0.005 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 11 time 0.011 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 11 time 0.011 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -327094,23 +327210,23 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.8%. -89: The balanceable part of the MD step is 39%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.3%. +89: Average load imbalance: 4.0%. +89: The balanceable part of the MD step is 42%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 1.7%. 89: 89: -89: NOTE: 41 % of the run time was spent communicating energies, +89: NOTE: 44 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.007 0.004 193.8 +89: Time: 0.012 0.006 196.8 89: (ns/day) (hour/ns) -89: Performance: 394.038 0.061 +89: Performance: 240.902 0.100 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 12 time 0.012 Reading energy frame 2 time 0.002 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 2 time 0.008 Last energy frame read 4 time 0.016 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -327140,10 +327256,6 @@ 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -327152,6 +327264,10 @@ 89: 89: There were 4 NOTEs 89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -327172,18 +327288,18 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.1%. -89: The balanceable part of the MD step is 43%, load imbalance is computed from this. +89: Average load imbalance: 1.2%. +89: The balanceable part of the MD step is 40%, load imbalance is computed from this. 89: Part of the total run time spent waiting due to load imbalance: 0.5%. 89: 89: -89: NOTE: 44 % of the run time was spent communicating energies, +89: NOTE: 46 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.010 0.005 195.0 +89: Time: 0.015 0.008 198.2 89: (ns/day) (hour/ns) -89: Performance: 299.735 0.080 +89: Performance: 193.065 0.124 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file @@ -327222,6 +327338,8 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -327229,8 +327347,6 @@ 89: 89: 89: There were 4 NOTEs -89: -89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -327250,18 +327366,18 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.8%. +89: Average load imbalance: 1.3%. 89: The balanceable part of the MD step is 42%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.3%. +89: Part of the total run time spent waiting due to load imbalance: 0.5%. 89: 89: -89: NOTE: 44 % of the run time was spent communicating energies, +89: NOTE: 46 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.010 0.005 194.7 +89: Time: 0.014 0.007 198.1 89: (ns/day) (hour/ns) -89: Performance: 300.619 0.080 +89: Performance: 210.080 0.114 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file @@ -327294,12 +327410,6 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: -89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -327308,6 +327418,12 @@ 89: 89: There were 4 NOTEs 89: +89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -327328,23 +327444,23 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 2.8%. -89: The balanceable part of the MD step is 42%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 1.1%. +89: Average load imbalance: 1.9%. +89: The balanceable part of the MD step is 29%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.6%. 89: 89: -89: NOTE: 43 % of the run time was spent communicating energies, +89: NOTE: 47 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.010 0.005 195.6 +89: Time: 0.024 0.012 198.2 89: (ns/day) (hour/ns) -89: Performance: 274.879 0.087 +89: Performance: 120.821 0.199 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1317 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1351 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -327401,9 +327517,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.506 0.253 199.9 +89: Time: 0.016 0.008 198.5 89: (ns/day) (hour/ns) -89: Performance: 5.809 4.131 +89: Performance: 177.424 0.135 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -327424,6 +327540,12 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -327434,12 +327556,6 @@ 89: 89: This run will generate roughly 0 Mb of data 89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: 89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -327459,14 +327575,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.009 0.005 196.5 +89: Time: 0.038 0.019 198.8 89: (ns/day) (hour/ns) -89: Performance: 310.827 0.077 +89: Performance: 77.501 0.310 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -89: Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +89: Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -327486,21 +327602,13 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: aints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: +89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 2. 89: Note that this will require additional global communication steps, @@ -327509,7 +327617,15 @@ 89: 89: 89: There were 4 NOTEs -89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstr +89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -327529,14 +327645,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.007 0.003 194.6 +89: Time: 0.012 0.006 196.4 89: (ns/day) (hour/ns) -89: Performance: 420.676 0.057 +89: Performance: 245.413 0.098 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +89: Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +89: Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 16 time 0.016 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Last energy frame read 4 time 0.016 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -327565,14 +327681,14 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 2. @@ -327600,9 +327716,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.010 0.005 197.4 +89: Time: 0.022 0.011 198.3 89: (ns/day) (hour/ns) -89: Performance: 299.443 0.080 +89: Performance: 133.827 0.179 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file @@ -327635,7 +327751,7 @@ 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: Other setting +89: 89: This run will generate roughly 0 Mb of data 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -327646,7 +327762,7 @@ 89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: COM removal frequency is set to (5). -89: s require a global communication frequency of 2. +89: Other settings require a global communication frequency of 2. 89: Note that this will require additional global communication steps, 89: which will reduce performance when using multiple ranks. 89: Consider setting nstcomm to a multiple of 2. @@ -327671,9 +327787,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.012 0.006 196.8 +89: Time: 0.016 0.008 198.3 89: (ns/day) (hour/ns) -89: Performance: 234.216 0.102 +89: Performance: 183.904 0.131 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file @@ -327707,8 +327823,6 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -327724,6 +327838,8 @@ 89: 89: 89: There were 4 NOTEs +89: +89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -327742,14 +327858,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.015 0.008 196.7 +89: Time: 0.014 0.007 197.4 89: (ns/day) (hour/ns) -89: Performance: 191.254 0.125 +89: Performance: 209.064 0.115 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1856 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1363 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -327771,6 +327887,14 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -327780,14 +327904,6 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -327806,9 +327922,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.014 0.007 197.5 +89: Time: 0.014 0.007 197.4 89: (ns/day) (hour/ns) -89: Performance: 209.032 0.115 +89: Performance: 203.159 0.118 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -327864,14 +327980,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.012 0.006 197.0 +89: Time: 0.029 0.015 198.6 89: (ns/day) (hour/ns) -89: Performance: 241.256 0.099 +89: Performance: 99.726 0.241 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +89: Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 9 time 0.009 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -327905,9 +328021,9 @@ 89: 89: 89: -89: There were 3 NOTEs -89: 89: This run will generate roughly 0 Mb of data +89: +89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -327926,14 +328042,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.010 0.005 197.4 +89: Time: 0.010 0.005 196.5 89: (ns/day) (hour/ns) -89: Performance: 302.873 0.079 +89: Performance: 276.235 0.087 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -89: Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.004 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 2 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 12 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +89: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 4 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -327989,12 +328105,12 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.013 0.007 198.1 +89: Time: 0.014 0.007 197.2 89: (ns/day) (hour/ns) -89: Performance: 224.176 0.107 +89: Performance: 213.254 0.113 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_POpened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file -89: eriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -328019,12 +328135,6 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -328033,6 +328143,12 @@ 89: 89: There were 3 NOTEs 89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -328052,9 +328168,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.018 0.009 198.0 +89: Time: 0.014 0.007 197.5 89: (ns/day) (hour/ns) -89: Performance: 164.175 0.146 +89: Performance: 206.919 0.116 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file @@ -328084,10 +328200,6 @@ 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -328096,6 +328208,10 @@ 89: 89: There were 3 NOTEs 89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -328115,14 +328231,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.030 0.015 198.6 +89: Time: 0.014 0.007 198.3 89: (ns/day) (hour/ns) -89: Performance: 95.687 0.251 +89: Performance: 208.413 0.115 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1316 ms) +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1334 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -328144,14 +328260,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 3 NOTEs -89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -328160,6 +328268,14 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs +89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -328179,9 +328295,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.032 0.016 198.6 +89: Time: 0.020 0.010 198.7 89: (ns/day) (hour/ns) -89: Performance: 90.917 0.264 +89: Performance: 145.251 0.165 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -328202,14 +328318,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 3 NOTEs -89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -328218,6 +328326,14 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs +89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -328237,14 +328353,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.028 0.014 198.3 +89: Time: 0.012 0.006 198.0 89: (ns/day) (hour/ns) -89: Performance: 103.253 0.232 +89: Performance: 236.278 0.102 +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file -89: Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 15 time 0.015 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 15 time 0.015 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Last energy frame read 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 7 time 0.007 Reading energy frame 10 time 0.010 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Last energy frame read 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -328272,14 +328388,14 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -328299,14 +328415,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.015 0.007 197.5 +89: Time: 0.014 0.007 198.3 89: (ns/day) (hour/ns) -89: Performance: 196.032 0.122 +89: Performance: 211.142 0.114 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -328335,14 +328451,14 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -328362,11 +328478,11 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.012 0.006 196.4 +89: Time: 0.016 0.008 198.3 89: (ns/day) (hour/ns) -89: Performance: 248.196 0.097 -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_POpened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file -89: eriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +89: Performance: 183.841 0.131 +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 89: @@ -328390,14 +328506,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 3 NOTEs -89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -328406,6 +328514,14 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs +89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -328425,13 +328541,13 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.011 0.005 197.0 +89: Time: 0.229 0.115 199.9 89: (ns/day) (hour/ns) -89: Performance: 275.033 0.087 +89: Performance: 12.817 1.872 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -328488,14 +328604,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.021 0.011 198.5 +89: Time: 0.014 0.007 197.9 89: (ns/day) (hour/ns) -89: Performance: 138.724 0.173 +89: Performance: 202.751 0.118 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1328 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1451 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -328517,14 +328633,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 3 NOTEs -89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -328534,6 +328642,14 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data +89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -328552,9 +328668,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.036 0.018 199.3 +89: Time: 0.016 0.008 198.5 89: (ns/day) (hour/ns) -89: Performance: 80.723 0.297 +89: Performance: 185.114 0.130 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -328575,12 +328691,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -328591,6 +328701,12 @@ 89: 89: This run will generate roughly 0 Mb of data 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: 89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -328610,14 +328726,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.034 0.017 198.8 +89: Time: 0.012 0.006 197.0 89: (ns/day) (hour/ns) -89: Performance: 85.515 0.281 +89: Performance: 244.750 0.098 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file -89: Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -89: Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 0 time 0.000 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 2 time 0.002 Reading energy frame 9 time 0.009 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 3 time 0.003 Reading energy frame 11 time 0.011 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 11 time 0.011 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 8 time 0.008 Reading energy frame 15 time 0.015 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Last energy frame read 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +89: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +89: Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 0 time 0.000 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 7 time 0.007 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 5 time 0.005 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 12 time 0.012 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 13 time 0.013 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -328641,6 +328757,9 @@ 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -328657,9 +328776,6 @@ 89: 89: 89: There were 4 NOTEs -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -328680,14 +328796,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.081 0.040 199.4 +89: Time: 0.010 0.005 197.4 89: (ns/day) (hour/ns) -89: Performance: 36.377 0.660 +89: Performance: 282.285 0.085 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file -89: Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -89: Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 1 time 0.004 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Last energy frame read 4 time 0.016 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Last energy frame read 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -328751,13 +328867,13 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.085 0.042 199.4 +89: Time: 0.013 0.006 198.1 89: (ns/day) (hour/ns) -89: Performance: 34.582 0.694 +89: Performance: 227.622 0.105 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -328822,9 +328938,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.028 0.014 198.7 +89: Time: 0.013 0.007 197.5 89: (ns/day) (hour/ns) -89: Performance: 104.494 0.230 +89: Performance: 219.931 0.109 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file @@ -328858,8 +328974,6 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -328870,11 +328984,13 @@ 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 100. 89: Note that this will require additional global communication steps, -89: which will reduce performance when using multiple ranks. +89: will reduce performance when using multiple ranks. 89: Consider setting nstcomm to a multiple of 100. 89: 89: 89: There were 4 NOTEs +89: which +89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -328893,14 +329009,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.026 0.013 198.4 +89: Time: 0.016 0.008 198.4 89: (ns/day) (hour/ns) -89: Performance: 114.211 0.210 +89: Performance: 186.332 0.129 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1415 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1331 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -328922,6 +329038,12 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -328930,15 +329052,9 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: +89: This run will generate roughly 0 Mb of data 89: 89: There were 3 NOTEs -89: -89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -328957,9 +329073,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.275 0.138 199.8 +89: Time: 0.015 0.008 198.4 89: (ns/day) (hour/ns) -89: Performance: 10.662 2.251 +89: Performance: 192.591 0.125 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -328980,14 +329096,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 3 NOTEs -89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -328997,6 +329105,14 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data +89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -329015,14 +329131,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.018 0.009 198.3 +89: Time: 0.031 0.015 198.9 89: (ns/day) (hour/ns) -89: Performance: 163.578 0.147 +89: Performance: 95.077 0.252 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -89: Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 11 time 0.011 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 13 time 0.013 Last energy frame read 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -329050,14 +329166,14 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: +89: This run will generate roughly 0 Mb of data +89: 89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -329077,14 +329193,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.015 0.008 196.5 +89: Time: 0.011 0.005 196.8 89: (ns/day) (hour/ns) -89: Performance: 187.514 0.128 +89: Performance: 272.635 0.088 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 1 time 0.004 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 3 time 0.003 Reading energy frame 11 time 0.011 Reading energy frame 4 time 0.004 Reading energy frame 12 time 0.012 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 2 time 0.008 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -329119,9 +329235,9 @@ 89: 89: 89: -89: There were 3 NOTEs -89: 89: This run will generate roughly 0 Mb of data +89: +89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -329140,9 +329256,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.039 0.020 199.0 +89: Time: 0.030 0.015 198.9 89: (ns/day) (hour/ns) -89: Performance: 74.100 0.324 +89: Performance: 98.555 0.244 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file @@ -329203,13 +329319,13 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.029 0.015 199.1 +89: Time: 0.015 0.007 198.3 89: (ns/day) (hour/ns) -89: Performance: 100.191 0.240 +89: Performance: 197.924 0.121 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -329239,8 +329355,6 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -329248,6 +329362,8 @@ 89: 89: 89: There were 3 NOTEs +89: +89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -329266,14 +329382,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.030 0.015 199.1 +89: Time: 0.013 0.007 197.3 89: (ns/day) (hour/ns) -89: Performance: 97.009 0.247 +89: Performance: 215.277 0.111 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1490 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1354 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -329295,6 +329411,14 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -329304,14 +329428,6 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -329330,9 +329446,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.025 0.013 198.2 +89: Time: 0.015 0.008 198.2 89: (ns/day) (hour/ns) -89: Performance: 115.764 0.207 +89: Performance: 187.966 0.128 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -329388,14 +329504,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.008 0.004 195.6 +89: Time: 0.011 0.006 197.0 89: (ns/day) (hour/ns) -89: Performance: 366.582 0.065 +89: Performance: 259.410 0.093 +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -89: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -329450,14 +329566,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.007 0.004 194.8 +89: Time: 0.013 0.007 197.0 89: (ns/day) (hour/ns) -89: Performance: 394.821 0.061 +89: Performance: 223.295 0.107 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -89: Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -329478,12 +329594,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -329494,6 +329604,12 @@ 89: 89: This run will generate roughly 0 Mb of data 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: 89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -329513,9 +329629,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.010 0.005 195.8 +89: Time: 0.017 0.008 197.0 89: (ns/day) (hour/ns) -89: Performance: 299.924 0.080 +89: Performance: 174.398 0.138 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file @@ -329541,14 +329657,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 3 NOTEs -89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -329557,6 +329665,14 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs +89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -329576,13 +329692,13 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.010 0.005 196.3 +89: Time: 0.015 0.007 198.1 89: (ns/day) (hour/ns) -89: Performance: 280.116 0.086 +89: Performance: 198.313 0.121 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -329612,14 +329728,14 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -329639,14 +329755,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.009 0.005 197.4 +89: Time: 0.016 0.008 198.4 89: (ns/day) (hour/ns) -89: Performance: 315.750 0.076 +89: Performance: 177.465 0.135 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1331 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1343 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -329681,6 +329797,8 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -329688,8 +329806,6 @@ 89: 89: 89: There were 4 NOTEs -89: -89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -329709,15 +329825,15 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.2%. -89: The balanceable part of the MD step is 59%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.7%. +89: Average load imbalance: 0.6%. +89: The balanceable part of the MD step is 58%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.4%. 89: 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.013 0.006 196.0 +89: Time: 0.025 0.013 197.5 89: (ns/day) (hour/ns) -89: Performance: 228.242 0.105 +89: Performance: 114.491 0.210 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -329745,6 +329861,9 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: +89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +89: +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -329752,9 +329871,6 @@ 89: 89: 89: There were 4 NOTEs -89: -89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup @@ -329779,20 +329895,20 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.9%. +89: Average load imbalance: 1.1%. 89: The balanceable part of the MD step is 58%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.5%. +89: Part of the total run time spent waiting due to load imbalance: 0.6%. 89: 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.020 0.010 197.2 +89: Time: 0.021 0.010 197.4 89: (ns/day) (hour/ns) -89: Performance: 148.378 0.162 +89: Performance: 141.078 0.170 +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 1 time 0.001 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 9 time 0.009 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 13 time 0.013 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 8 time 0.008 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Last energy frame read 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -329825,14 +329941,14 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 5 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 4. @@ -329861,20 +329977,20 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.0%. -89: The balanceable part of the MD step is 52%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.5%. +89: Average load imbalance: 1.4%. +89: The balanceable part of the MD step is 49%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.7%. 89: 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.017 0.008 196.0 +89: Time: 0.014 0.007 195.4 89: (ns/day) (hour/ns) -89: Performance: 173.945 0.138 +89: Performance: 204.960 0.117 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_P Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 eriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file -89: Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -89: Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 0 time 0.000 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 0 time 0.000 Reading energy frame 16 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Last energy frame read 4 time 0.016 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +89: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -329900,6 +330016,16 @@ 89: determining the Verlet buffer size 89: 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +89: +89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -329915,16 +330041,6 @@ 89: 89: 89: There were 5 NOTEs -89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -329944,15 +330060,15 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.4%. -89: The balanceable part of the MD step is 48%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.7%. +89: Average load imbalance: 1.3%. +89: The balanceable part of the MD step is 47%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.6%. 89: 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.021 0.011 196.8 +89: Time: 0.018 0.009 196.9 89: (ns/day) (hour/ns) -89: Performance: 135.789 0.177 +89: Performance: 158.327 0.152 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file @@ -329983,12 +330099,22 @@ 89: determining the Verlet buffer size 89: 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +89: +89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 5 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 100. @@ -329998,16 +330124,6 @@ 89: 89: 89: There were 5 NOTEs -89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -330027,18 +330143,18 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.9%. -89: The balanceable part of the MD step is 48%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.4%. +89: Average load imbalance: 1.8%. +89: The balanceable part of the MD step is 50%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.9%. 89: 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.021 0.011 196.7 +89: Time: 0.655 0.328 199.9 89: (ns/day) (hour/ns) -89: Performance: 136.111 0.176 -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +89: Performance: 4.479 5.359 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -330074,14 +330190,14 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 5 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 100. @@ -330110,20 +330226,20 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.8%. -89: The balanceable part of the MD step is 48%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.8%. +89: Average load imbalance: 0.9%. +89: The balanceable part of the MD step is 45%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.4%. 89: 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.022 0.011 196.8 +89: Time: 0.019 0.009 196.7 89: (ns/day) (hour/ns) -89: Performance: 130.031 0.185 +89: Performance: 155.345 0.154 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1330 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1765 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -330150,6 +330266,14 @@ 89: determining the Verlet buffer size 89: 89: +89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 4 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -330159,14 +330283,6 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 4 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -330186,15 +330302,15 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.4%. -89: The balanceable part of the MD step is 58%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.3%. +89: Average load imbalance: 0.6%. +89: The balanceable part of the MD step is 60%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.4%. 89: 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.014 0.007 195.5 +89: Time: 0.018 0.009 197.2 89: (ns/day) (hour/ns) -89: Performance: 209.256 0.115 +89: Performance: 158.100 0.152 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -330256,20 +330372,20 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.6%. -89: The balanceable part of the MD step is 58%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.3%. +89: Average load imbalance: 0.9%. +89: The balanceable part of the MD step is 55%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.5%. 89: 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.009 0.005 192.8 +89: Time: 0.016 0.008 196.7 89: (ns/day) (hour/ns) -89: Performance: 313.644 0.077 +89: Performance: 177.401 0.135 +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -89: Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +89: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 11 time 0.011 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -330294,14 +330410,6 @@ 89: determining the Verlet buffer size 89: 89: -89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 4 NOTEs -89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -330311,6 +330419,14 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data +89: +89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 4 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -330330,20 +330446,20 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.9%. +89: Average load imbalance: 1.0%. 89: The balanceable part of the MD step is 54%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.5%. +89: Part of the total run time spent waiting due to load imbalance: 0.6%. 89: 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.009 0.005 192.7 +89: Time: 0.027 0.014 197.7 89: (ns/day) (hour/ns) -89: Performance: 313.086 0.077 +89: Performance: 106.717 0.225 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -89: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -89: Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 0 time 0.000 Reading energy frame 16 time 0.016 Reading energy frame 1 time 0.004 Last energy frame read 4 time 0.016 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Last energy frame read 4 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -330377,14 +330493,14 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: There were 4 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -330405,19 +330521,19 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.0%. -89: The balanceable part of the MD step is 52%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.5%. +89: Average load imbalance: 0.8%. +89: The balanceable part of the MD step is 54%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.4%. 89: 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.013 0.007 194.3 +89: Time: 0.044 0.022 198.2 89: (ns/day) (hour/ns) -89: Performance: 217.251 0.110 +89: Performance: 66.135 0.363 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -330444,12 +330560,6 @@ 89: determining the Verlet buffer size 89: 89: -89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -330458,6 +330568,12 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: 89: This run will generate roughly 0 Mb of data 89: 89: There were 4 NOTEs @@ -330480,19 +330596,19 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.0%. -89: The balanceable part of the MD step is 53%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.5%. +89: Average load imbalance: 1.1%. +89: The balanceable part of the MD step is 52%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.6%. 89: 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.015 0.008 194.8 +89: Time: 0.043 0.022 198.2 89: (ns/day) (hour/ns) -89: Performance: 190.512 0.126 +89: Performance: 67.905 0.353 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -330521,6 +330637,12 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: +89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -330529,12 +330651,6 @@ 89: 89: There were 4 NOTEs 89: -89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -330556,19 +330672,19 @@ 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. 89: Average load imbalance: 1.1%. -89: The balanceable part of the MD step is 53%, load imbalance is computed from this. +89: The balanceable part of the MD step is 52%, load imbalance is computed from this. 89: Part of the total run time spent waiting due to load imbalance: 0.6%. 89: 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.011 0.005 193.4 +89: Time: 0.044 0.022 198.2 89: (ns/day) (hour/ns) -89: Performance: 269.033 0.089 +89: Performance: 65.839 0.365 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1312 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1387 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -330598,8 +330714,6 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -330607,6 +330721,8 @@ 89: 89: 89: There were 3 NOTEs +89: +89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -330625,9 +330741,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.015 0.007 195.6 +89: Time: 0.022 0.011 196.7 89: (ns/day) (hour/ns) -89: Performance: 196.915 0.122 +89: Performance: 129.033 0.186 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -330648,6 +330764,14 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -330657,14 +330781,6 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -330683,14 +330799,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.014 0.007 195.6 +89: Time: 0.017 0.009 193.5 89: (ns/day) (hour/ns) -89: Performance: 205.442 0.117 +89: Performance: 166.040 0.145 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -89: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -89: Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 0 time 0.000 Reading energy frame 10 time 0.010 Reading energy frame 1 time 0.001 Reading energy frame 10 time 0.010 Reading energy frame 1 time 0.001 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 12 time 0.012 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 4 time 0.004 Reading energy frame 13 time 0.013 Reading energy frame 4 time 0.004 Reading energy frame 14 time 0.014 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Last energy frame read 16 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +89: Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 12 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -330753,14 +330869,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.018 0.009 196.8 +89: Time: 0.015 0.008 195.3 89: (ns/day) (hour/ns) -89: Performance: 160.403 0.150 -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +89: Performance: 191.713 0.125 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +89: Reading energy frame 1 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -330824,12 +330940,12 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.017 0.009 196.2 +89: Time: 0.017 0.009 196.3 89: (ns/day) (hour/ns) -89: Performance: 172.730 0.139 -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +89: Performance: 170.855 0.140 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -330866,8 +330982,6 @@ 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 2. @@ -330877,6 +330991,8 @@ 89: 89: 89: There were 4 NOTEs +89: +89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -330895,12 +331011,12 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.018 0.009 191.4 +89: Time: 0.016 0.008 195.9 89: (ns/day) (hour/ns) -89: Performance: 154.956 0.155 -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +89: Performance: 179.995 0.133 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -330929,16 +331045,6 @@ 89: 89: 89: -89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: -89: COM removal frequency is set to (5). -89: Other settings require a global communication frequency of 2. -89: Note that this will require additional global communication steps, -89: which will reduce performance when using multiple ranks. -89: Consider setting nstcomm to a multiple of 2. -89: -89: -89: There were 4 NOTEs -89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -330948,6 +331054,16 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data +89: +89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: +89: COM removal frequency is set to (5). +89: Other settings require a global communication frequency of 2. +89: Note that this will require additional global communication steps, +89: which will reduce performance when using multiple ranks. +89: Consider setting nstcomm to a multiple of 2. +89: +89: +89: There were 4 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -330966,14 +331082,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.020 0.010 196.7 +89: Time: 0.026 0.013 196.5 89: (ns/day) (hour/ns) -89: Performance: 147.635 0.163 +89: Performance: 110.043 0.218 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1350 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1355 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -331030,9 +331146,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.018 0.009 196.2 +89: Time: 0.019 0.010 196.2 89: (ns/day) (hour/ns) -89: Performance: 161.213 0.149 +89: Performance: 153.876 0.156 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -331053,14 +331169,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 3 NOTEs -89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -331069,7 +331177,15 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: 89: This run will generate roughly 0 Mb of data +89: +89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -331088,14 +331204,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.013 0.007 194.2 +89: Time: 0.025 0.013 197.2 89: (ns/day) (hour/ns) -89: Performance: 218.186 0.110 +89: Performance: 114.155 0.210 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -89: Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 0 time 0.000 Reading energy frame 6 time 0.006 Reading energy frame 0 time 0.000 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 13 time 0.013 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 9 time 0.009 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 8 time 0.008 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 8 time 0.008 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 10 time 0.010 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 11 time 0.011 Last energy frame read 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -331123,6 +331239,8 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -331130,8 +331248,6 @@ 89: 89: 89: There were 3 NOTEs -89: -89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -331150,9 +331266,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.013 0.007 194.1 +89: Time: 0.018 0.009 194.7 89: (ns/day) (hour/ns) -89: Performance: 218.872 0.110 +89: Performance: 163.089 0.147 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file @@ -331186,8 +331302,6 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -331195,6 +331309,8 @@ 89: 89: 89: There were 3 NOTEs +89: +89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -331213,9 +331329,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.014 0.007 195.5 +89: Time: 0.034 0.017 195.8 89: (ns/day) (hour/ns) -89: Performance: 198.572 0.121 +89: Performance: 84.195 0.285 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file @@ -331249,6 +331365,8 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -331256,8 +331374,6 @@ 89: 89: 89: There were 3 NOTEs -89: -89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -331276,9 +331392,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.023 0.012 196.6 +89: Time: 0.018 0.009 194.7 89: (ns/day) (hour/ns) -89: Performance: 125.252 0.192 +89: Performance: 159.211 0.151 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file @@ -331339,20 +331455,20 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.284 0.142 199.8 +89: Time: 0.029 0.015 196.7 89: (ns/day) (hour/ns) -89: Performance: 10.320 2.326 +89: Performance: 98.799 0.243 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1462 ms) -89: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (18264 ms total) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1391 ms) +89: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (18191 ms total) 89: 89: [----------] Global test environment tear-down -89: [==========] 13 tests from 1 test suite ran. (18298 ms total) +89: [==========] 13 tests from 1 test suite ran. (18254 ms total) 89: [ PASSED ] 13 tests. -89/96 Test #89: MdrunCoordinationConstraintsTests2Ranks ...... Passed 18.57 sec +89/96 Test #89: MdrunCoordinationConstraintsTests2Ranks ...... Passed 18.55 sec test 90 Start 90: MdrunFEPTests @@ -331420,9 +331536,9 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.026 0.013 199.5 +90: Time: 0.030 0.015 199.3 90: (ns/day) (hour/ns) -90: Performance: 111.964 0.214 +90: Performance: 98.554 0.244 90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_ContinuationPreservesExpandedEnsembleState.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 90: Overriding nsteps with value passed on the command line: 8 steps, 0.008 ps @@ -331443,10 +331559,10 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.014 0.007 198.5 +90: Time: 0.024 0.012 197.3 90: (ns/day) (hour/ns) -90: Performance: 109.578 0.219 -90: [ OK ] ExpandedEnsembleTest.ContinuationPreservesExpandedEnsembleState (46 ms) +90: Performance: 63.726 0.377 +90: [ OK ] ExpandedEnsembleTest.ContinuationPreservesExpandedEnsembleState (55 ms) 90: [ RUN ] ExpandedEnsembleTest.WeightEquilibrationReported 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_WeightEquilibrationReported_input.mdp]: @@ -331505,11 +331621,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.014 0.007 199.3 +90: Time: 0.056 0.028 199.6 90: (ns/day) (hour/ns) -90: Performance: 24.281 0.988 -90: [ OK ] ExpandedEnsembleTest.WeightEquilibrationReported (22 ms) -90: [----------] 2 tests from ExpandedEnsembleTest (69 ms total) +90: Performance: 6.171 3.889 +90: [ OK ] ExpandedEnsembleTest.WeightEquilibrationReported (44 ms) +90: [----------] 2 tests from ExpandedEnsembleTest (99 ms total) 90: 90: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s @@ -331557,7 +331673,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. -90: Setting the LD random seed to -1082198401 +90: Setting the LD random seed to -1124076100 90: 90: Generated 153 of the 153 non-bonded parameter combinations 90: @@ -331598,12 +331714,12 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.060 0.030 199.5 +90: Time: 0.061 0.030 199.5 90: (ns/day) (hour/ns) -90: Performance: 60.561 0.396 +90: Performance: 59.532 0.403 90: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_s_energy.edr as single precision energy file 90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 trr version: GMX_trn_file (single precision) -90: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (246 ms) +90: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (248 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/grompp.mdp, line 148]: @@ -331649,7 +331765,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. -90: Setting the LD random seed to -35751485 +90: Setting the LD random seed to 1744762837 90: 90: Generated 153 of the 153 non-bonded parameter combinations 90: @@ -331690,11 +331806,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.055 0.027 199.5 +90: Time: 0.058 0.029 199.5 90: (ns/day) (hour/ns) -90: Performance: 66.290 0.362 +90: Performance: 62.104 0.386 90: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s (111 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s (112 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/grompp.mdp, line 147]: @@ -331748,7 +331864,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. -90: Setting the LD random seed to 1013905323 +90: Setting the LD random seed to 1858053535 90: 90: Generated 153 of the 153 non-bonded parameter combinations 90: @@ -331789,11 +331905,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.044 0.022 199.5 +90: Time: 0.047 0.024 199.3 90: (ns/day) (hour/ns) -90: Performance: 81.626 0.294 +90: Performance: 76.505 0.314 90: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s (106 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s (107 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-net-charge/grompp.mdp, line 147]: @@ -331832,7 +331948,7 @@ 90: neutralize your system with counter ions, possibly in combination with a 90: physiological salt concentration. 90: -90: Setting the LD random seed to -545423397 +90: Setting the LD random seed to -1636040713 90: 90: Generated 171 of the 171 non-bonded parameter combinations 90: @@ -331919,11 +332035,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.057 0.029 199.6 +90: Time: 0.053 0.027 199.4 90: (ns/day) (hour/ns) -90: Performance: 63.357 0.379 +90: Performance: 67.782 0.354 90: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_net_charge_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s (203 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s (204 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-decouple-counter-charge/grompp.mdp, line 147]: @@ -331962,7 +332078,7 @@ 90: neutralize your system with counter ions, possibly in combination with a 90: physiological salt concentration. 90: -90: Setting the LD random seed to -604258370 +90: Setting the LD random seed to -1081360 90: 90: Generated 190 of the 190 non-bonded parameter combinations 90: @@ -332053,9 +332169,9 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.052 0.026 199.6 +90: Time: 0.050 0.025 199.4 90: (ns/day) (hour/ns) -90: Performance: 69.044 0.348 +90: Performance: 72.204 0.332 90: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_decouple_counter_charge_s_energy.edr as single precision energy file 90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s (42 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s @@ -332108,7 +332224,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 100 steps, 0.1 ps. -90: Setting the LD random seed to -21046553 +90: Setting the LD random seed to -71370755 90: 90: Generated 153 of the 153 non-bonded parameter combinations 90: @@ -332149,11 +332265,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.216 0.108 199.9 +90: Time: 0.217 0.109 199.9 90: (ns/day) (hour/ns) -90: Performance: 80.694 0.297 +90: Performance: 80.408 0.298 90: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s (193 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s (196 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s 90: 90: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/freeenergy/relative/grompp.mdp]: @@ -332254,7 +332370,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. -90: Setting the LD random seed to -527410 +90: Setting the LD random seed to 1248591215 90: 90: Generated 136 of the 136 non-bonded parameter combinations 90: @@ -332293,11 +332409,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.074 0.037 199.7 +90: Time: 0.081 0.041 199.4 90: (ns/day) (hour/ns) -90: Performance: 49.143 0.488 +90: Performance: 44.721 0.537 90: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s (120 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s (125 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s 90: 90: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/freeenergy/relative-position-restraints/grompp.mdp]: @@ -332404,7 +332520,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. -90: Setting the LD random seed to -822227974 +90: Setting the LD random seed to -80360197 90: 90: Generated 136 of the 136 non-bonded parameter combinations 90: @@ -332443,11 +332559,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.071 0.036 199.7 +90: Time: 0.081 0.041 199.6 90: (ns/day) (hour/ns) -90: Performance: 50.694 0.473 +90: Performance: 44.699 0.537 90: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s (119 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s (127 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s 90: 90: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/freeenergy/restraints/grompp.mdp]: @@ -332488,7 +332604,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. -90: Setting the LD random seed to -17910863 +90: Setting the LD random seed to -1746994402 90: 90: Generated 136 of the 136 non-bonded parameter combinations 90: @@ -332527,11 +332643,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.026 0.013 199.2 +90: Time: 0.035 0.018 199.1 90: (ns/day) (hour/ns) -90: Performance: 139.405 0.172 +90: Performance: 103.012 0.233 90: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s (94 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s (100 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s 90: 90: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/freeenergy/simtemp/grompp.mdp]: @@ -332570,11 +332686,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.018 0.009 198.6 +90: Time: 0.018 0.009 198.1 90: (ns/day) (hour/ns) -90: Performance: 200.188 0.120 +90: Performance: 196.411 0.122 90: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Setting the LD random seed to 1397855866 +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Setting the LD random seed to -1619002690 90: 90: Generated 136 of the 136 non-bonded parameter combinations 90: @@ -332609,7 +332725,7 @@ 90: Estimate for the relative computational load of the PME mesh part: 0.88 90: 90: This run will generate roughly 0 Mb of data -90: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s (90 ms) +90: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s (92 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/freeenergy/transformAtoB/grompp.mdp]: @@ -332658,7 +332774,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. -90: Setting the LD random seed to -74449091 +90: Setting the LD random seed to 1994259940 90: 90: Generated 136 of the 136 non-bonded parameter combinations 90: @@ -332697,11 +332813,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.052 0.026 199.7 +90: Time: 0.065 0.033 199.6 90: (ns/day) (hour/ns) -90: Performance: 69.719 0.344 +90: Performance: 55.486 0.433 90: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s (108 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s (117 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/freeenergy/vdwalone/grompp.mdp]: @@ -332750,7 +332866,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. -90: Setting the LD random seed to 2139077374 +90: Setting the LD random seed to -1382326835 90: 90: Generated 136 of the 136 non-bonded parameter combinations 90: @@ -332789,17 +332905,17 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.035 0.017 199.6 +90: Time: 0.049 0.025 199.4 90: (ns/day) (hour/ns) -90: Performance: 104.744 0.229 +90: Performance: 73.713 0.326 90: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s (99 ms) -90: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (1537 ms total) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s (108 ms) +90: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (1583 ms total) 90: 90: [----------] Global test environment tear-down -90: [==========] 14 tests from 2 test suites ran. (1665 ms total) +90: [==========] 14 tests from 2 test suites ran. (1754 ms total) 90: [ PASSED ] 14 tests. -90/96 Test #90: MdrunFEPTests ................................ Passed 1.86 sec +90/96 Test #90: MdrunFEPTests ................................ Passed 1.95 sec test 91 Start 91: MdrunPullTests @@ -332858,15 +332974,12 @@ 91: 91: Writing final coordinates. 91: -91: NOTE: 11 % of the run time was spent in pair search, -91: you might want to increase nstlist (this has no effect on accuracy) -91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.028 0.014 199.3 +91: Time: 0.036 0.018 199.3 91: (ns/day) (hour/ns) -91: Performance: 130.233 0.184 +91: Performance: 100.516 0.239 91: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0.edr as single precision energy file -91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (238 ms) +91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (250 ms) 91: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/1 91: Generating 1-4 interactions: fudge = 0.5 91: Pull group 1 'r_1' has 3 atoms @@ -332917,11 +333030,11 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.036 0.018 199.5 +91: Time: 0.036 0.018 199.3 91: (ns/day) (hour/ns) -91: Performance: 99.375 0.242 +91: Performance: 99.330 0.242 91: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1.edr as single precision energy file -91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (226 ms) +91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (233 ms) 91: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/2 91: Generating 1-4 interactions: fudge = 0.5 91: Pull group 1 'r_1' has 3 atoms @@ -332975,11 +333088,11 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.033 0.016 199.5 +91: Time: 0.039 0.019 199.4 91: (ns/day) (hour/ns) -91: Performance: 110.238 0.218 +91: Performance: 93.117 0.258 91: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2.edr as single precision energy file -91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (227 ms) +91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (235 ms) 91: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/3 91: Generating 1-4 interactions: fudge = 0.5 91: Pull group 1 'r_1' has 3 atoms @@ -333032,17 +333145,17 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.033 0.017 199.4 +91: Time: 0.034 0.017 199.2 91: (ns/day) (hour/ns) -91: Performance: 109.448 0.219 +91: Performance: 107.185 0.224 91: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3.edr as single precision energy file -91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (228 ms) -91: [----------] 4 tests from PullTest/PullIntegrationTest (920 ms total) +91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (233 ms) +91: [----------] 4 tests from PullTest/PullIntegrationTest (953 ms total) 91: 91: [----------] Global test environment tear-down -91: [==========] 4 tests from 1 test suite ran. (947 ms total) +91: [==========] 4 tests from 1 test suite ran. (980 ms total) 91: [ PASSED ] 4 tests. -91/96 Test #91: MdrunPullTests ............................... Passed 1.14 sec +91/96 Test #91: MdrunPullTests ............................... Passed 1.18 sec test 92 Start 92: MdrunRotationTests @@ -333086,7 +333199,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -134217857 +92: Setting the LD random seed to -5505491 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333105,13 +333218,13 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.018 0.009 198.7 +92: Time: 0.022 0.011 198.7 92: (ns/day) (hour/ns) -92: Performance: 505.924 0.047 +92: Performance: 413.876 0.058 92: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (16 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (19 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 92: Enforced rotation: Group 0 (iso-pf) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -333145,7 +333258,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -100729362 +92: Setting the LD random seed to 1542431391 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333164,13 +333277,13 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.010 0.005 197.9 +92: Time: 0.018 0.009 198.6 92: (ns/day) (hour/ns) -92: Performance: 871.125 0.028 +92: Performance: 495.495 0.048 92: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (10 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (15 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 92: Enforced rotation: Group 0 (pm) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -333204,7 +333317,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -43553321 +92: Setting the LD random seed to 1458232831 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333223,13 +333336,13 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.010 0.005 197.9 +92: Time: 0.018 0.009 198.4 92: (ns/day) (hour/ns) -92: Performance: 878.352 0.027 +92: Performance: 503.855 0.048 92: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (10 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (15 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 92: Enforced rotation: Group 0 (pm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -333263,7 +333376,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to 851959662 +92: Setting the LD random seed to -18883563 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333282,13 +333395,13 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.010 0.005 197.9 +92: Time: 0.022 0.011 198.7 92: (ns/day) (hour/ns) -92: Performance: 874.399 0.027 +92: Performance: 397.657 0.060 92: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (10 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (17 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 92: Enforced rotation: Group 0 (rm) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -333322,7 +333435,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -563777537 +92: Setting the LD random seed to -29360313 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333341,13 +333454,13 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.011 0.006 198.0 +92: Time: 0.015 0.008 198.2 92: (ns/day) (hour/ns) -92: Performance: 812.039 0.030 +92: Performance: 598.608 0.040 92: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (11 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (13 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 92: Enforced rotation: Group 0 (rm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -333381,7 +333494,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -563276802 +92: Setting the LD random seed to 1073491812 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333400,13 +333513,13 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.011 0.005 198.0 +92: Time: 0.018 0.009 198.5 92: (ns/day) (hour/ns) -92: Performance: 845.675 0.028 +92: Performance: 492.092 0.049 92: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (11 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (15 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 92: Enforced rotation: Group 0 (rm2) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -333440,7 +333553,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -17023365 +92: Setting the LD random seed to -738238529 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333459,13 +333572,13 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.009 0.005 198.0 +92: Time: 0.017 0.009 198.5 92: (ns/day) (hour/ns) -92: Performance: 937.614 0.026 +92: Performance: 521.898 0.046 92: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (10 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (14 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 92: Enforced rotation: Group 0 (rm2-pf) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -333499,7 +333612,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -2097665 +92: Setting the LD random seed to -1750238261 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333518,13 +333631,13 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.011 0.005 198.1 +92: Time: 0.016 0.008 198.5 92: (ns/day) (hour/ns) -92: Performance: 847.348 0.028 +92: Performance: 567.595 0.042 92: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (11 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (13 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 92: Enforced rotation: Group 0 (flex) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -333558,7 +333671,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -445684738 +92: Setting the LD random seed to -67470645 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333577,13 +333690,13 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.011 0.005 198.0 +92: Time: 0.020 0.010 198.7 92: (ns/day) (hour/ns) -92: Performance: 846.472 0.028 +92: Performance: 455.305 0.053 92: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (11 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (16 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 92: Enforced rotation: Group 0 (flex-t) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -333617,7 +333730,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to 669989492 +92: Setting the LD random seed to -459779 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333636,13 +333749,13 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.013 0.007 198.5 +92: Time: 0.019 0.010 198.7 92: (ns/day) (hour/ns) -92: Performance: 688.346 0.035 +92: Performance: 462.468 0.052 92: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (12 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (16 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 92: Enforced rotation: Group 0 (flex2) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -333676,7 +333789,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -908070918 +92: Setting the LD random seed to -8489001 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333695,13 +333808,13 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.013 0.007 198.5 +92: Time: 0.020 0.010 199.2 92: (ns/day) (hour/ns) -92: Performance: 665.684 0.036 +92: Performance: 441.068 0.054 92: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (12 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (17 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 92: Enforced rotation: Group 0 (flex2-t) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -333735,7 +333848,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -268700289 +92: Setting the LD random seed to -18874723 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333754,19 +333867,19 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.011 0.006 198.3 +92: Time: 0.021 0.010 198.8 92: (ns/day) (hour/ns) -92: Performance: 776.567 0.031 +92: Performance: 431.691 0.056 92: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (11 ms) -92: [----------] 12 tests from RotationWorks/RotationTest (141 ms total) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (17 ms) +92: [----------] 12 tests from RotationWorks/RotationTest (193 ms total) 92: 92: [----------] Global test environment tear-down -92: [==========] 12 tests from 1 test suite ran. (160 ms total) +92: [==========] 12 tests from 1 test suite ran. (228 ms total) 92: [ PASSED ] 12 tests. -92/96 Test #92: MdrunRotationTests ........................... Passed 0.36 sec +92/96 Test #92: MdrunRotationTests ........................... Passed 0.42 sec test 93 Start 93: MdrunSimulatorComparison @@ -333794,7 +333907,6 @@ 94: [----------] 1 test from VirtualSiteVelocityTest (0 ms total) 94: 94: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest -94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0_input.mdp]: 94: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -333805,6 +333917,7 @@ 94: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0_input.mdp]: 94: Setting nstcalcenergy (100) equal to nstenergy (4) 94: +94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 94: Generated 3 of the 6 non-bonded parameter combinations 94: 94: Excluding 3 bonded neighbours molecule type 'VSTEST' @@ -333826,9 +333939,9 @@ 94: 94: 94: -94: There were 4 NOTEs -94: 94: This run will generate roughly 0 Mb of data +94: +94: There were 4 NOTEs 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Can not increase nstlist because an NVE ensemble is used @@ -333850,29 +333963,29 @@ 94: 94: Dynamic load balancing report: 94: DLB was off during the run due to low measured imbalance. -94: Average load imbalance: 3.0%. +94: Average load imbalance: 2.6%. 94: The balanceable part of the MD step is 44%, load imbalance is computed from this. -94: Part of the total run time spent waiting due to load imbalance: 1.3%. +94: Part of the total run time spent waiting due to load imbalance: 1.1%. 94: 94: -94: NOTE: 46 % of the run time was spent communicating energies, +94: NOTE: 47 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.019 0.010 198.3 +94: Time: 0.024 0.012 198.5 94: (ns/day) (hour/ns) -94: Performance: 80.568 0.298 +94: Performance: 65.483 0.367 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -94: trr version: GMX_trn_file (single precision) -94: 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: trr version: GMX_trn_file (single precision) -94: 94: Reading virtual site types... 94: Reading virtual site types... -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (19 ms) +94: trr version: GMX_trn_file +94: (single precision) +94: +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (21 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]: @@ -333928,28 +334041,23 @@ 94: 94: Dynamic load balancing report: 94: DLB was off during the run due to low measured imbalance. -94: Average load imbalance: 3.6%. -94: The balanceable part of the MD step is 45%, load imbalance is computed from this. -94: Part of the total run time spent waiting due to load imbalance: 1.6%. +94: Average load imbalance: 2.6%. +94: The balanceable part of the MD step is 42%, load imbalance is computed from this. +94: Part of the total run time spent waiting due to load imbalance: 1.1%. 94: 94: -94: NOTE: 42 % of the run time was spent communicating energies, +94: NOTE: 46 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.009 0.005 196.6 -94: (ns/day) (hour/ns) -94: Performance: 169.547 0.142 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +94: Time: 0.018 0.009 198.2 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -94: +94: (ns/day) (hour/ns) +94: Performance: 83.365 0.288 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: -94: Reading virtual site types... -94: Reading virtual site types... -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (11 ms) -94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2_input.mdp]: 94: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -333960,8 +334068,13 @@ 94: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2_input.mdp]: 94: Setting nstcalcenergy (100) equal to nstenergy (4) 94: +94: Reading virtual site types... +94: Reading virtual site types... +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (18 ms) +94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 94: Generated 3 of the 6 non-bonded parameter combinations 94: +94: 94: Excluding 3 bonded neighbours molecule type 'VSTEST' 94: 94: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero @@ -334005,27 +334118,27 @@ 94: 94: Dynamic load balancing report: 94: DLB was off during the run due to low measured imbalance. -94: Average load imbalance: 2.4%. -94: The balanceable part of the MD step is 43%, load imbalance is computed from this. -94: Part of the total run time spent waiting due to load imbalance: 1.0%. +94: Average load imbalance: 2.9%. +94: The balanceable part of the MD step is 42%, load imbalance is computed from this. +94: Part of the total run time spent waiting due to load imbalance: 1.2%. 94: 94: -94: NOTE: 42 % of the run time was spent communicating energies, +94: NOTE: 45 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options -94: +94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExp 94: Core t (s) Wall t (s) (%) -94: Time: 0.009 0.005 196.4 +94: Time: 0.015 0.007 197.7 94: (ns/day) (hour/ns) -94: Performance: 171.216 0.140 +94: Performance: 105.091 0.228 +94: ectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -94: Reading virtual site types... -94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: -94: 94: Reading virtual site types... -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (12 ms) +94: Reading virtual site types... +94: +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (16 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: @@ -334054,21 +334167,21 @@ 94: error significantly. 94: 94: +94: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: +94: You are using a plain Coulomb cut-off, which might produce artifacts. +94: You might want to consider using PME electrostatics. +94: +94: +94: +94: There were 4 NOTEs +94: 94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 94: -94: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToEx 94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 94: 94: Note that mdrun will redetermine rlist based on the actual pair-list setup -94: pectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: -94: You are using a plain Coulomb cut-off, which might produce artifacts. -94: You might want to consider using PME electrostatics. -94: -94: 94: 94: This run will generate roughly 0 Mb of data -94: -94: There were 4 NOTEs 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 @@ -334088,22 +334201,22 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 43 % of the run time was spent communicating energies, +94: NOTE: 47 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.009 0.004 196.6 +94: Time: 0.013 0.007 198.4 94: (ns/day) (hour/ns) -94: Performance: 174.332 0.138 +94: Performance: 116.142 0.207 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading virtual site types... +94: Reading virtual site types... 94: 94: -94: Reading virtual site types... -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (18 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (17 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: @@ -334132,14 +334245,6 @@ 94: error significantly. 94: 94: -94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm -94: -94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm -94: -94: Note that mdrun will redetermine rlist based on the actual pair-list setup -94: -94: This run will generate roughly 0 Mb of data -94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. @@ -334149,6 +334254,14 @@ 94: There were 4 NOTEs 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +94: +94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm +94: +94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm +94: +94: Note that mdrun will redetermine rlist based on the actual pair-list setup +94: +94: This run will generate roughly 0 Mb of data 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 94: 94: Update groups can not be used for this system because an incompatible virtual site type is used @@ -334166,24 +334279,24 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 44 % of the run time was spent communicating energies, +94: NOTE: 47 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.010 0.005 196.9 +94: Time: 0.012 0.006 198.0 94: (ns/day) (hour/ns) -94: Performance: 155.420 0.154 +94: Performance: 123.366 0.195 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +94: 94: Reading virtual site types... 94: Reading virtual site types... -94: -94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (18 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (16 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 94: +94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: 94: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 94: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -334200,9 +334313,9 @@ 94: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 94: 94: Cleaning up constraints and constant bonded interactions with virtual sites -94: Number of degrees of freedom in T-Coupling group System is 45.00 94: 94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +94: Number of degrees of freedom in T-Coupling group System is 45.00 94: 94: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: 94: There are 6 non-linear virtual site constructions. Their contribution to @@ -334210,23 +334323,23 @@ 94: error significantly. 94: 94: -94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm -94: -94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm -94: -94: Note that mdrun will redetermine rlist based on the actual pair-list setup -94: -94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. 94: 94: -94: This run will generate roughly 0 Mb of data 94: 94: There were 4 NOTEs 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +94: +94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm +94: +94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm +94: +94: Note that mdrun will redetermine rlist based on the actual pair-list setup +94: +94: This run will generate roughly 0 Mb of data 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 94: 94: Update groups can not be used for this system because an incompatible virtual site type is used @@ -334244,22 +334357,22 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 44 % of the run time was spent communicating energies, +94: NOTE: 47 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.010 0.005 196.9 +94: Time: 0.014 0.007 198.2 94: (ns/day) (hour/ns) -94: Performance: 157.381 0.152 +94: Performance: 109.556 0.219 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -94: Reading virtual site types... 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading virtual site types... +94: Reading virtual site types... 94: 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (18 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (17 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: @@ -334293,23 +334406,23 @@ 94: error significantly. 94: 94: -94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm -94: -94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm -94: -94: Note that mdrun will redetermine rlist based on the actual pair-list setup -94: -94: 94: NOTE 5 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. 94: 94: -94: This run will generate roughly 0 Mb of data 94: 94: There were 5 NOTEs 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +94: +94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm +94: +94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm +94: +94: Note that mdrun will redetermine rlist based on the actual pair-list setup +94: +94: This run will generate roughly 0 Mb of data 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 94: 94: Update groups can not be used for this system because an incompatible virtual site type is used @@ -334327,22 +334440,22 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 44 % of the run time was spent communicating energies, +94: NOTE: 47 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.011 0.005 197.0 +94: Time: 0.014 0.007 198.2 94: (ns/day) (hour/ns) -94: Performance: 144.333 0.166 +94: Performance: 106.843 0.225 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -94: 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -94: 94: Reading virtual site types... 94: Reading virtual site types... -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (19 ms) +94: +94: +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (17 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: @@ -334376,14 +334489,6 @@ 94: error significantly. 94: 94: -94: NOTE 5 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: -94: You are using a plain Coulomb cut-off, which might produce artifacts. -94: You might want to consider using PME electrostatics. -94: -94: -94: -94: There were 5 NOTEs -94: 94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 94: 94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm @@ -334391,6 +334496,14 @@ 94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: 94: This run will generate roughly 0 Mb of data +94: +94: NOTE 5 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: +94: You are using a plain Coulomb cut-off, which might produce artifacts. +94: You might want to consider using PME electrostatics. +94: +94: +94: +94: There were 5 NOTEs 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 @@ -334410,22 +334523,22 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 44 % of the run time was spent communicating energies, +94: NOTE: 47 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.011 0.006 197.2 +94: Time: 0.015 0.008 198.2 94: (ns/day) (hour/ns) -94: Performance: 135.503 0.177 +94: Performance: 103.574 0.232 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -94: 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -94: 94: Reading virtual site types... 94: Reading virtual site types... -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (19 ms) +94: +94: +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (16 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: @@ -334449,8 +334562,8 @@ 94: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 94: 94: Cleaning up constraints and constant bonded interactions with virtual sites -94: 94: Number of degrees of freedom in T-Coupling group System is 45.00 +94: 94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: @@ -334465,15 +334578,15 @@ 94: 94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: -94: 94: NOTE 5 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. 94: 94: -94: This run will generate roughly 0 Mb of data 94: 94: There were 5 NOTEs +94: +94: This run will generate roughly 0 Mb of data 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 @@ -334493,14 +334606,14 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 44 % of the run time was spent communicating energies, +94: NOTE: 47 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: -94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Core t (s) Wall t (s) (%) -94: Time: 0.011 0.006 196.5 +94: Time: 0.016 0.008 198.1 94: (ns/day) (hour/ns) -94: Performance: 133.931 0.179 +94: Performance: 96.313 0.249 +94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -334508,7 +334621,7 @@ 94: Reading virtual site types... 94: Reading virtual site types... 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (20 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (18 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9_input.mdp]: @@ -334541,9 +334654,9 @@ 94: 94: 94: -94: There were 4 NOTEs -94: 94: This run will generate roughly 0 Mb of data +94: +94: There were 4 NOTEs 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Can not increase nstlist because an NVE ensemble is used @@ -334565,27 +334678,33 @@ 94: 94: Dynamic load balancing report: 94: DLB was off during the run due to low measured imbalance. -94: Average load imbalance: 12.3%. -94: The balanceable part of the MD step is 34%, load imbalance is computed from this. -94: Part of the total run time spent waiting due to load imbalance: 4.2%. -94: +94: Average load imbalance: 19.4%. +94: The balanceable part of the MD step is 35%, load imbalance is computed from this. +94: Part of the total run time spent waiting due to load imbalance: 6.9%. +94: +94: NOTE: 6.9 % of the available CPU time was lost due to load imbalance +94: in the domain decomposition. +94: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +94: You can also consider manually changing the decomposition (option -dd); +94: e.g. by using fewer domains along the box dimension in which there is +94: considerable inhomogeneity in the simulated system. 94: 94: NOTE: 45 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.012 0.006 197.1 +94: Time: 0.014 0.007 197.9 94: (ns/day) (hour/ns) -94: Performance: 130.627 0.184 +94: Performance: 111.630 0.215 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -94: 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -94: Reading virtual site types... +94: 94: Reading virtual site types... 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (12 ms) +94: Reading virtual site types... +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (14 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10_input.mdp]: @@ -334617,9 +334736,9 @@ 94: 94: 94: -94: This run will generate roughly 0 Mb of data -94: 94: There were 4 NOTEs +94: +94: This run will generate roughly 0 Mb of data 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Can not increase nstlist because an NVE ensemble is used @@ -334641,18 +334760,18 @@ 94: 94: Dynamic load balancing report: 94: DLB was off during the run due to low measured imbalance. -94: Average load imbalance: 11.1%. -94: The balanceable part of the MD step is 37%, load imbalance is computed from this. -94: Part of the total run time spent waiting due to load imbalance: 4.1%. +94: Average load imbalance: 7.8%. +94: The balanceable part of the MD step is 36%, load imbalance is computed from this. +94: Part of the total run time spent waiting due to load imbalance: 2.8%. 94: 94: -94: NOTE: 44 % of the run time was spent communicating energies, +94: NOTE: 46 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.010 0.005 196.3 +94: Time: 0.014 0.007 197.5 94: (ns/day) (hour/ns) -94: Performance: 154.837 0.155 +94: Performance: 108.793 0.221 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: @@ -334661,7 +334780,7 @@ 94: Reading virtual site types... 94: Reading virtual site types... 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (11 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (14 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 (0 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 @@ -334682,9 +334801,9 @@ 94: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 94: 94: Cleaning up constraints and constant bonded interactions with virtual sites +94: Number of degrees of freedom in T-Coupling group System is 45.00 94: 94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -94: Number of degrees of freedom in T-Coupling group System is 45.00 94: 94: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12_input.mdp]: 94: There are 6 non-linear virtual site constructions. Their contribution to @@ -334698,8 +334817,6 @@ 94: 94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: -94: This run will generate roughly 0 Mb of data -94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. @@ -334707,6 +334824,8 @@ 94: 94: 94: There were 4 NOTEs +94: +94: This run will generate roughly 0 Mb of data 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 @@ -334726,22 +334845,22 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 44 % of the run time was spent communicating energies, +94: NOTE: 48 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.008 0.004 196.0 +94: Time: 0.018 0.009 198.5 94: (ns/day) (hour/ns) -94: Performance: 199.797 0.120 +94: Performance: 85.997 0.279 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -94: Reading virtual site types... 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -94: +94: Reading virtual site types... 94: Reading virtual site types... 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (13 ms) +94: +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (18 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: @@ -334760,9 +334879,9 @@ 94: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 94: 94: Cleaning up constraints and constant bonded interactions with virtual sites +94: Number of degrees of freedom in T-Coupling group System is 45.00 94: 94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -94: Number of degrees of freedom in T-Coupling group System is 45.00 94: 94: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: 94: There are 6 non-linear virtual site constructions. Their contribution to @@ -334770,14 +334889,6 @@ 94: error significantly. 94: 94: -94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm -94: -94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm -94: -94: Note that mdrun will redetermine rlist based on the actual pair-list setup -94: -94: This run will generate roughly 0 Mb of data -94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. @@ -334785,6 +334896,14 @@ 94: 94: 94: There were 4 NOTEs +94: +94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm +94: +94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm +94: +94: Note that mdrun will redetermine rlist based on the actual pair-list setup +94: +94: This run will generate roughly 0 Mb of data 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 @@ -334804,22 +334923,22 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 45 % of the run time was spent communicating energies, +94: NOTE: 46 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.009 0.005 197.4 +94: Time: 0.013 0.006 197.3 94: (ns/day) (hour/ns) -94: Performance: 162.644 0.148 -94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +94: Performance: 120.906 0.199 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading virtual site types... +94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: -94: Reading virtual site types... 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (14 ms) +94: Reading virtual site types... +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (16 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 (0 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 @@ -334840,9 +334959,9 @@ 94: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 94: 94: Cleaning up constraints and constant bonded interactions with virtual sites -94: Number of degrees of freedom in T-Coupling group System is 45.00 94: 94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +94: Number of degrees of freedom in T-Coupling group System is 45.00 94: 94: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15_input.mdp]: 94: There are 6 non-linear virtual site constructions. Their contribution to @@ -334884,22 +335003,22 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 44 % of the run time was spent communicating energies, +94: NOTE: 46 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.008 0.004 197.0 +94: Time: 0.014 0.007 197.2 94: (ns/day) (hour/ns) -94: Performance: 184.458 0.130 +94: Performance: 111.546 0.215 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -94: 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -94: 94: Reading virtual site types... +94: +94: 94: Reading virtual site types... -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (13 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (17 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: @@ -334928,12 +335047,6 @@ 94: error significantly. 94: 94: -94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm -94: -94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm -94: -94: Note that mdrun will redetermine rlist based on the actual pair-list setup -94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. @@ -334942,6 +335055,12 @@ 94: 94: There were 4 NOTEs 94: +94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm +94: +94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm +94: +94: Note that mdrun will redetermine rlist based on the actual pair-list setup +94: 94: This run will generate roughly 0 Mb of data 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -334962,22 +335081,22 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 43 % of the run time was spent communicating energies, +94: NOTE: 46 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.008 0.004 196.4 +94: Time: 0.013 0.006 198.3 94: (ns/day) (hour/ns) -94: Performance: 202.564 0.118 +94: Performance: 120.955 0.198 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -94: 94: Reading virtual site types... 94: Reading virtual site types... 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (13 ms) +94: +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (17 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 (0 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 @@ -335042,22 +335161,22 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 45 % of the run time was spent communicating energies, +94: NOTE: 47 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.009 0.005 198.0 +94: Time: 0.017 0.008 198.7 94: (ns/day) (hour/ns) -94: Performance: 170.826 0.140 +94: Performance: 93.034 0.258 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -94: Reading virtual site types... 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -94: 94: Reading virtual site types... +94: Reading virtual site types... +94: 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (13 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (17 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]: @@ -335120,22 +335239,22 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 44 % of the run time was spent communicating energies, +94: NOTE: 46 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.008 0.004 197.7 +94: Time: 0.013 0.006 198.0 94: (ns/day) (hour/ns) -94: Performance: 195.346 0.123 +94: Performance: 120.711 0.199 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -94: Reading virtual site types... -94: Reading virtual site types... 94: 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (13 ms) +94: Reading virtual site types... +94: Reading virtual site types... +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (16 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: @@ -335154,9 +335273,9 @@ 94: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 94: 94: Cleaning up constraints and constant bonded interactions with virtual sites -94: Number of degrees of freedom in T-Coupling group System is 45.00 94: 94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +94: Number of degrees of freedom in T-Coupling group System is 45.00 94: 94: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: 94: There are 6 non-linear virtual site constructions. Their contribution to @@ -335164,12 +335283,6 @@ 94: error significantly. 94: 94: -94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm -94: -94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm -94: -94: Note that mdrun will redetermine rlist based on the actual pair-list setup -94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. @@ -335178,6 +335291,12 @@ 94: 94: There were 4 NOTEs 94: +94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm +94: +94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm +94: +94: Note that mdrun will redetermine rlist based on the actual pair-list setup +94: 94: This run will generate roughly 0 Mb of data 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -335198,22 +335317,22 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 45 % of the run time was spent communicating energies, +94: NOTE: 46 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.010 0.005 198.1 +94: Time: 0.013 0.007 197.3 94: (ns/day) (hour/ns) -94: Performance: 159.756 0.150 +94: Performance: 117.803 0.204 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -94: Reading virtual site types... 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: -94: Reading virtual site types... 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (14 ms) +94: Reading virtual site types... +94: Reading virtual site types... +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (16 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 (0 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/22 @@ -335242,9 +335361,9 @@ 94: Excluding 3 bonded neighbours molecule type 'VSTEST' 94: 94: Cleaning up constraints and constant bonded interactions with virtual sites -94: Number of degrees of freedom in T-Coupling group System is 45.00 94: 94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +94: Number of degrees of freedom in T-Coupling group System is 45.00 94: 94: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27_input.mdp]: 94: There are 6 non-linear virtual site constructions. Their contribution to @@ -335252,21 +335371,21 @@ 94: error significantly. 94: 94: -94: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToEx 94: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm 94: 94: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm 94: 94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: -94: This run will generate roughly 0 Mb of data -94: pectations_VirtualSiteTest_WithinToleranceOfReference_27_input.mdp]: +94: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. 94: 94: 94: 94: There were 4 NOTEs +94: +94: This run will generate roughly 0 Mb of data 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Changing nstlist from 8 to 100, rlist from 0.728 to 0.805 @@ -335286,22 +335405,22 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 45 % of the run time was spent communicating energies, +94: NOTE: 46 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.008 0.004 197.5 +94: Time: 0.013 0.007 198.4 94: (ns/day) (hour/ns) -94: Performance: 194.362 0.123 +94: Performance: 118.667 0.202 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -94: Reading virtual site types... 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -94: +94: Reading virtual site types... 94: Reading virtual site types... 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (16 ms) +94: +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (20 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: @@ -335328,6 +335447,7 @@ 94: error significantly. 94: 94: +94: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToEx 94: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm 94: 94: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm @@ -335335,8 +335455,7 @@ 94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: 94: This run will generate roughly 0 Mb of data -94: -94: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: +94: pectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. 94: @@ -335362,22 +335481,22 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 45 % of the run time was spent communicating energies, +94: NOTE: 47 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.008 0.004 197.5 +94: Time: 0.017 0.009 198.1 94: (ns/day) (hour/ns) -94: Performance: 196.440 0.122 +94: Performance: 89.345 0.269 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -94: Reading virtual site types... 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -94: Reading virtual site types... 94: 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (16 ms) +94: Reading virtual site types... +94: Reading virtual site types... +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (22 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: @@ -335404,14 +335523,7 @@ 94: error significantly. 94: 94: -94: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: -94: You are using a plain Coulomb cut-off, which might produce artifacts. -94: You might want to consider using PME electrostatics. -94: -94: -94: -94: There were 4 NOTEs -94: +94: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToEx 94: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm 94: 94: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm @@ -335419,6 +335531,13 @@ 94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: 94: This run will generate roughly 0 Mb of data +94: pectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: +94: You are using a plain Coulomb cut-off, which might produce artifacts. +94: You might want to consider using PME electrostatics. +94: +94: +94: +94: There were 4 NOTEs 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Changing nstlist from 8 to 100, rlist from 0.728 to 0.805 @@ -335438,22 +335557,22 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 45 % of the run time was spent communicating energies, +94: NOTE: 46 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.009 0.004 197.8 +94: Time: 0.012 0.006 197.4 94: (ns/day) (hour/ns) -94: Performance: 180.178 0.133 +94: Performance: 123.417 0.194 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -94: Reading virtual site types... 94: -94: Reading virtual site types... 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (16 ms) +94: Reading virtual site types... +94: Reading virtual site types... +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (19 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 (0 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/31 @@ -335466,12 +335585,12 @@ 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/34 (0 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 (0 ms) -94: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (332 ms total) +94: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (374 ms total) 94: 94: [----------] Global test environment tear-down -94: [==========] 37 tests from 2 test suites ran. (363 ms total) +94: [==========] 37 tests from 2 test suites ran. (406 ms total) 94: [ PASSED ] 37 tests. -94/96 Test #94: MdrunVirtualSiteTests ........................ Passed 0.63 sec +94/96 Test #94: MdrunVirtualSiteTests ........................ Passed 0.68 sec test 95 Start 95: EnsembleHistogramPotentialPlugin.ForceCalc @@ -335514,15 +335633,15 @@ 100% tests passed, 0 tests failed out of 96 Label Time Summary: -GTest = 407.13 sec*proc (92 tests) -IntegrationTest = 258.19 sec*proc (31 tests) -MpiTest = 234.00 sec*proc (23 tests) -QuickGpuTest = 77.95 sec*proc (23 tests) -SlowGpuTest = 245.48 sec*proc (14 tests) -SlowTest = 117.51 sec*proc (14 tests) -UnitTest = 31.42 sec*proc (47 tests) +GTest = 278.42 sec*proc (92 tests) +IntegrationTest = 140.09 sec*proc (31 tests) +MpiTest = 184.83 sec*proc (23 tests) +QuickGpuTest = 73.89 sec*proc (23 tests) +SlowGpuTest = 152.94 sec*proc (14 tests) +SlowTest = 117.97 sec*proc (14 tests) +UnitTest = 20.36 sec*proc (47 tests) -Total Test time (real) = 220.70 sec +Total Test time (real) = 161.95 sec touch build-mpi dh_testdir (mkdir -p build/documentation ; cd build/documentation; \ @@ -335737,10 +335856,10 @@ -- Performing Test HAVE_NO_IMPLICIT_INT_FLOAT_CONVERSION - Success -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "8.2.3", minimum required is "4.0.0") found components: pygments -- Found LATEX: /usr/bin/latex --- Configuring done (29.2s) --- Generating done (1.4s) +-- Configuring done (17.7s) +-- Generating done (0.9s) -- Build files have been written to: /build/reproducible-path/gromacs-2025.3/build/documentation -/usr/bin/make -j42 manual -C build/documentation +/usr/bin/make -j40 manual -C build/documentation make[1]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' /usr/bin/cmake -P /build/reproducible-path/gromacs-2025.3/build/documentation/CMakeFiles/VerifyGlobs.cmake /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.3 -B/build/reproducible-path/gromacs-2025.3/build/documentation --check-build-system CMakeFiles/Makefile.cmake 0 @@ -335757,519 +335876,519 @@ /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend 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-I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-deprecated-non-prototype -MD -MT src/gromacs/CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/inffast.c.o -MF CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/inffast.c.o.d -o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/inffast.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/external/zlib/inffast.c make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/docs 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CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/lz77.c +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/rle.c make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' /usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/build +[ 0%] Built target gmx_objlib make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/reference-manual/analysis/plots/sgangle.pdf /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/sgangle.pdf +cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/profile.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/profile.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/profile.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/profile.cpp +cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/comm.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/comm.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/comm.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/comm.cpp cd 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Please reference one of the GROMACS papers, as well as the base release that this version is built from. Also, please state what modifcations have been performed or where the version was sourced from." -D GMXAPI_PYTHON_STAGING_DIR=/build/reproducible-path/gromacs-2025.3/build/documentation/python_packaging/gmxapi/gmxapi_staging -D IMAGE_CONVERT_STRING=gmx_image_convert_possible -D REGRESSIONTEST_VERSION=2025.3 -D GMX_CUDA_MINIMUM_REQUIRED_COMPUTE_CAPABILITY=5.0 -D GMX_CUDA_MINIMUM_REQUIRED_VERSION=12.1 -D REQUIRED_OPENCL_MIN_VERSION= -D REGRESSIONTEST_MD5SUM_STRING=unknown -D RELENG_PATH= -D SOURCE_MD5SUM=unknown -D SPHINX_EXTENSION_PATH=/build/reproducible-path/gromacs-2025.3/docs -D "GMX_CURRENT_CONTRIBUTORS_STRING=Mark Abraham, Andrey Alekseenko, Brian Andrews, Vladimir Basov, Paul Bauer, Hugh Bird, Eliane Briand, Ania Brown, Mahesh Doijade, Giacomo Fiorin, Stefan Fleischmann, Sergey Gorelov, Gilles Gouaillardet, Alan Gray, M. Eric Irrgang, Farzaneh Jalalypour, Petter Johansson, Carsten Kutzner, Grzegorz Łazarski, Justin A. Lemkul, Magnus Lundborg, Pascal Merz, Vedran Miletić, Dmitry Morozov, Lukas Müllender, Julien Nabet, Szilárd Páll, Andrea Pasquadibisceglie, Michele Pellegrino, Nicola Piasentin, Daniele Rapetti, Muhammad Umair Sadiq, Hubert Santuz, Roland Schulz, Michael Shirts, Tatiana Shugaeva, Alexey Shvetsov, Philip Turner, Alessandra Villa, Sebastian Wingbermühle" -D "GMX_PREVIOUS_CONTRIBUTORS_STRING=Emile Apol, Rossen Apostolov, James Barnett, Herman J.C. Berendsen, Cathrine Bergh, Par Bjelkmar, Christian Blau, Viacheslav Bolnykh, Kevin Boyd, Aldert van Buuren, Carlo Camilloni, Rudi van Drunen, Anton Feenstra, Oliver Fleetwood, Vytas Gapsys, Gaurav Garg, Gerrit Groenhof, Bert de Groot, Anca Hamuraru, Vincent Hindriksen, Victor Holanda, Aleksei Iupinov, Joe Jordan, Christoph Junghans, Prashanth Kanduri, Dimitrios Karkoulis, Peter Kasson, Sebastian Kehl, Sebastian Keller, Jiri Kraus, Per Larsson, Viveca Lindahl, Erik Marklund, Pieter Meulenhoff, Teemu Murtola, Sander Pronk, Alfons Sijbers, Balint Soproni, David van der Spoel, Peter Tieleman, Carsten Uphoff, Jon Vincent, Teemu Virolainen, Christian Wennberg, Maarten Wolf, Artem Zhmurov" -D "GMX_CURRENT_PROJECT_LEADERS_STRING=Berk Hess, Erik Lindahl" -P /build/reproducible-path/gromacs-2025.3/cmake/gmxConfigureVersionInfo.cmake -cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.3/docs/reference-manual/algorithms/plots/dd-tric.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/dd-tric.png -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/barrier.cpp -cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-deprecated-non-prototype -MD -MT src/gromacs/CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/inflate.c.o -MF CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/inflate.c.o.d -o 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src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/p2p_send_recv.cpp -cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarbias.cpp -cd 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/build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.3/docs/reference-manual/algorithms/plots/flowchart.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/flowchart.png cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/index.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/index.rst -cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -MF CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o.d -o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/legacymodules.cpp +cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong 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-I/build/reproducible-path/gromacs-2025.3/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/xtc3.c -cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong 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/build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarcomp_coordnums.cpp cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/dev-manual/testutils.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/dev-manual/testutils.rst cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/dev-manual/tools.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/dev-manual/tools.rst -cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src 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/build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/lib/md5.c -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/dev-manual/code-formatting.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/dev-manual/code-formatting.rst -cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarbias_histogram.cpp -[ 0%] Built target lmfit_objlib -cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarbias_histogram_reweight_amd.cpp -cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.3/docs/reference-manual/algorithms/plots/maxwell.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/maxwell.png -cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarbias_meta.cpp -cd 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&& /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/event.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/event.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/event.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/event.cpp cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy 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-fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/lib/tng_io.c make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.3/docs/reference-manual/algorithms/plots/truncoct.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/truncoct.png -[ 1%] Built target energyanalysis -cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/gm convert 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/build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/user-guide/mdrun-performance.rst +cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.3/docs/reference-manual/analysis/plots/hbond-insert.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/hbond-insert.png cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/user-guide/run-time-errors.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/user-guide/run-time-errors.rst -cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.3/docs/reference-manual/analysis/plots/dih-def.pdf -antialias -quality 03 -pointsize 12 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/build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/user-guide/system-preparation.rst -cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.3/docs/reference-manual/analysis/plots/hbond-insert.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/hbond-insert.png -cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/user-guide/terminology.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/user-guide/terminology.rst cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.3/docs/reference-manual/analysis/plots/hbond.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/hbond.png +cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/user-guide/terminology.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/user-guide/terminology.rst cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/gmxapi/index.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/gmxapi/index.rst cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/gmxapi/userguide/install.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/gmxapi/userguide/install.rst cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/gmxapi/userguide/pythonreference.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/gmxapi/userguide/pythonreference.rst @@ -336279,16 +336398,16 @@ cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/nblib/index.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/nblib/index.rst cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.3/docs/reference-manual/analysis/plots/phipsi.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/phipsi.png cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/nblib/guide-to-writing-MD-programs.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/nblib/guide-to-writing-MD-programs.rst +cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/reference-manual/index.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/reference-manual/index.rst cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.3/docs/reference-manual/analysis/plots/rama.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/rama.png cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.3/docs/reference-manual/analysis/plots/rdfO-O.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/rdfO-O.png -cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/reference-manual/index.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/reference-manual/index.rst cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/reference-manual/preface.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/reference-manual/preface.rst cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/reference-manual/introduction.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/reference-manual/introduction.rst +cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.3/docs/reference-manual/analysis/plots/rdf.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/rdf.png cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/reference-manual/definitions.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/reference-manual/definitions.rst cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/reference-manual/topologies/topologies.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/reference-manual/topologies/topologies.rst cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/reference-manual/topologies/particle-type.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/reference-manual/topologies/particle-type.rst cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/reference-manual/topologies/parameter-files.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/reference-manual/topologies/parameter-files.rst -cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.3/docs/reference-manual/analysis/plots/rdf.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/rdf.png cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/reference-manual/topologies/molecule-definition.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/reference-manual/topologies/molecule-definition.rst cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/reference-manual/topologies/constraint-algorithm-section.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/reference-manual/topologies/constraint-algorithm-section.rst cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/reference-manual/topologies/pdb2gmx-input-files.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/reference-manual/topologies/pdb2gmx-input-files.rst @@ -336437,19 +336556,17 @@ cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/reference-manual/analysis/plots/rama.pdf /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/rama.pdf cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/reference-manual/analysis/plots/rdfO-O.pdf /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/rdfO-O.pdf cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/reference-manual/analysis/plots/rdf.pdf /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/rdf.pdf -cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input-rst-timestamp.txt -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -[ 28%] Built target sphinx-input-rst cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-image-conversion-timestamp.txt +cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input-rst-timestamp.txt make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -[ 34%] Built target sphinx-image-conversion make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -[ 35%] Built target tng_io_obj +[ 8%] Built target sphinx-image-conversion +[ 34%] Built target sphinx-input-rst cd /build/reproducible-path/gromacs-2025.3/build/documentation/_deps/muparser-build && /usr/bin/cmake -E cmake_link_script CMakeFiles/muparser.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -Wl,--dependency-file=CMakeFiles/muparser.dir/link.d -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libmuparser.so.2 -o ../../lib/libmuparser.so.2.3.4 CMakeFiles/muparser.dir/src/muParser.cpp.o CMakeFiles/muparser.dir/src/muParserBase.cpp.o CMakeFiles/muparser.dir/src/muParserBytecode.cpp.o CMakeFiles/muparser.dir/src/muParserCallback.cpp.o CMakeFiles/muparser.dir/src/muParserDLL.cpp.o CMakeFiles/muparser.dir/src/muParserError.cpp.o CMakeFiles/muparser.dir/src/muParserInt.cpp.o CMakeFiles/muparser.dir/src/muParserTokenReader.cpp.o -Wl,-rpath,"\$ORIGIN/../lib" cd /build/reproducible-path/gromacs-2025.3/build/documentation/_deps/muparser-build && /usr/bin/cmake -E cmake_symlink_library ../../lib/libmuparser.so.2.3.4 ../../lib/libmuparser.so.2 ../../lib/libmuparser.so make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -[ 37%] Built target muparser +[ 35%] Built target muparser /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/pulling /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/pulling /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" @@ -336463,6 +336580,8 @@ cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/pullutil.cpp cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/transformationcoordinate.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +[ 37%] Built target tng_io_obj +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' [ 38%] Built target options make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' [ 38%] Built target pulling @@ -336474,24 +336593,24 @@ cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -/usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build +/usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include 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src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/decidegpuusage.cpp -cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include 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/build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/decidesimulationworkload.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include 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src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/compositesimulatorelement.cpp.o -MF CMakeFiles/modularsimulator.dir/compositesimulatorelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/compositesimulatorelement.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/modularsimulator/compositesimulatorelement.cpp cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include 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/build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o -MF CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/modularsimulator/expandedensembleelement.cpp cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/firstorderpressurecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/firstorderpressurecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/firstorderpressurecoupling.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/modularsimulator/firstorderpressurecoupling.cpp cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/forceelement.cpp.o -MF CMakeFiles/modularsimulator.dir/forceelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/forceelement.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/modularsimulator/forceelement.cpp @@ -337342,9 +337461,9 @@ /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/programs /build/reproducible-path/gromacs-2025.3/build/documentation/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/gmxapi /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/api/gmxapi /build/reproducible-path/gromacs-2025.3/build/documentation/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/programs /build/reproducible-path/gromacs-2025.3/build/documentation/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build @@ -337422,9 +337541,9 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs/manual && /usr/bin/sphinx-build -q -b latex -w sphinx-latex.log -d /build/reproducible-path/gromacs-2025.3/build/documentation/docs/manual/_latex_doctrees -t do_latex /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input /build/reproducible-path/gromacs-2025.3/build/documentation/docs/manual WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) +intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) +intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) /build/reproducible-path/gromacs-2025.3/admin/trigger-post-merge.py:53: UserWarning: This tool requires the `gitlab` package. Try `pip install python-gitlab`. warnings.warn( /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/gmxapi/userguide/usage.rst:131: WARNING: 'any' reference target not found: os.environ [ref.any] @@ -375423,7 +375542,7 @@ ts/type1/urw/times/utmbi8a.pfb> -Output written on gromacs.pdf (843 pages, 13624926 bytes). +Output written on gromacs.pdf (843 pages, 13624930 bytes). Transcript written on gromacs.log. cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs/manual && /usr/bin/cmake -E chdir /build/reproducible-path/gromacs-2025.3/build/documentation/docs/manual /usr/bin/pdflatex -interaction=nonstopmode gromacs.tex This is pdfTeX, Version 3.141592653-2.6-1.40.28 (TeX Live 2025/Debian) (preloaded format=pdflatex) @@ -377792,7 +377911,7 @@ ts/type1/urw/times/utmbi8a.pfb> -Output written on gromacs.pdf (843 pages, 13624918 bytes). +Output written on gromacs.pdf (843 pages, 13624919 bytes). Transcript written on gromacs.log. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' [100%] Built target pdf @@ -377809,7 +377928,7 @@ /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.3/build/documentation/CMakeFiles 0 make[2]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[1]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -/usr/bin/make -j42 man -C build/documentation +/usr/bin/make -j40 man -C build/documentation make[1]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' /usr/bin/cmake -P /build/reproducible-path/gromacs-2025.3/build/documentation/CMakeFiles/VerifyGlobs.cmake /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.3 -B/build/reproducible-path/gromacs-2025.3/build/documentation --check-build-system CMakeFiles/Makefile.cmake 0 @@ -377833,163 +377952,163 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.3/build/documentation/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" /usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/depend -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/CMakeFiles/tng_io_zlib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/CMakeFiles/tng_io_zlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/external/muparser /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/_deps/muparser-build /build/reproducible-path/gromacs-2025.3/build/documentation/_deps/muparser-build/CMakeFiles/muparser.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/options /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/options /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/programs /build/reproducible-path/gromacs-2025.3/build/documentation/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/programs /build/reproducible-path/gromacs-2025.3/build/documentation/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/external/muparser /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/_deps/muparser-build /build/reproducible-path/gromacs-2025.3/build/documentation/_deps/muparser-build/CMakeFiles/muparser.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' /usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-image-conversion.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -cd /build/reproducible-path/gromacs-2025.3 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.3-Debian_2025.3_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.3 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.3/build/documentation/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.3/build/documentation/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.3-1 -P /build/reproducible-path/gromacs-2025.3/cmake/gmxGenerateVersionInfoWithoutGit.cmake -[ 5%] Built target sphinx-image-conversion -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -[ 5%] Built target release-version-info -/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/docs /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/docs /build/reproducible-path/gromacs-2025.3/build/documentation/docs/CMakeFiles/sphinx-input-rst.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-input-rst.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -[ 31%] Built target sphinx-input-rst +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-image-conversion.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_zlib.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +make[4]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make 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src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. +cd /build/reproducible-path/gromacs-2025.3 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.3-Debian_2025.3_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.3 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.3/build/documentation/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.3/build/documentation/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.3-1 -P /build/reproducible-path/gromacs-2025.3/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -make[4]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. +make[4]: Nothing to be done for 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'/build/reproducible-path/gromacs-2025.3/build/documentation' +/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. +make[4]: Nothing to be done for '_deps/muparser-build/CMakeFiles/muparser.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -[ 34%] Built target muparser -[ 34%] Built target lmfit_objlib -[ 34%] Built target scanner -[ 34%] Built target mdrun_objlib -[ 35%] Built target tng_io_zlib -[ 35%] Built target tng_io_obj -[ 35%] Built target internal_rpc_xdr -[ 37%] Built target thread_mpi -[ 37%] Built target linearalgebra -[ 37%] Built target energyanalysis -[ 37%] Built target gmx_objlib +[ 1%] Built target internal_rpc_xdr +[ 5%] Built target sphinx-image-conversion +[ 5%] Built target lmfit_objlib +[ 5%] Built target scanner +[ 5%] Built target energyanalysis +[ 7%] Built target tng_io_obj +[ 7%] Built target mdrun_objlib +[ 8%] Built target tng_io_zlib +[ 8%] Built target linearalgebra +[ 10%] Built target muparser /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -[ 38%] Built target options +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/pulling /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/pulling /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -[ 41%] Built target colvars_objlib +[ 10%] Built target gmx_objlib +[ 11%] Built target thread_mpi +[ 13%] Built target options +[ 13%] Built target release-version-info +/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/docs /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/docs /build/reproducible-path/gromacs-2025.3/build/documentation/docs/CMakeFiles/sphinx-input-rst.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -[ 41%] Built target pulling +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-input-rst.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +[ 13%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend +[ 16%] Built target colvars_objlib /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" +[ 41%] Built target sphinx-input-rst make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[4]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +[ 41%] Built target taskassignment +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[4]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -[ 41%] Built target taskassignment [ 43%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' @@ -378011,9 +378130,9 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -[100%] Built target gmx make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build +[100%] Built target gmx make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[4]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' @@ -378053,9 +378172,9 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/sphinx-build -q -b man -w sphinx-man.log -d /build/reproducible-path/gromacs-2025.3/build/documentation/docs/_man_doctrees -t do_man /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input /build/reproducible-path/gromacs-2025.3/build/documentation/docs/man WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) +intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) +intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) /build/reproducible-path/gromacs-2025.3/admin/trigger-post-merge.py:53: UserWarning: This tool requires the `gitlab` package. Try `pip install python-gitlab`. warnings.warn( make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' @@ -378064,7 +378183,7 @@ /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.3/build/documentation/CMakeFiles 0 make[2]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[1]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -/usr/bin/make -j42 webpage -C build/documentation +/usr/bin/make -j40 webpage -C build/documentation make[1]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' /usr/bin/cmake -P /build/reproducible-path/gromacs-2025.3/build/documentation/CMakeFiles/VerifyGlobs.cmake /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.3 -B/build/reproducible-path/gromacs-2025.3/build/documentation --check-build-system CMakeFiles/Makefile.cmake 0 @@ -378086,23 +378205,23 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/selection /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/selection /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.3/build/documentation/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend /usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/depend /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/CMakeFiles/tng_io_zlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" @@ -378110,154 +378229,150 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/external/muparser /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/_deps/muparser-build /build/reproducible-path/gromacs-2025.3/build/documentation/_deps/muparser-build/CMakeFiles/muparser.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/docs/doxygen /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/programs /build/reproducible-path/gromacs-2025.3/build/documentation/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/programs /build/reproducible-path/gromacs-2025.3/build/documentation/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/options /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/options /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/external/muparser /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/_deps/muparser-build /build/reproducible-path/gromacs-2025.3/build/documentation/_deps/muparser-build/CMakeFiles/muparser.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/docs/doxygen /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/programs /build/reproducible-path/gromacs-2025.3/build/documentation/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' /usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build.make docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen/doxygen-source-timestamp.txt +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -cd /build/reproducible-path/gromacs-2025.3 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.3-Debian_2025.3_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.3 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.3/build/documentation/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.3/build/documentation/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.3-1 -P /build/reproducible-path/gromacs-2025.3/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -make[4]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-image-conversion.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build.make docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_zlib.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +cd /build/reproducible-path/gromacs-2025.3 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.3-Debian_2025.3_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.3 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.3/build/documentation/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.3/build/documentation/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.3-1 -P /build/reproducible-path/gromacs-2025.3/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen/doxygen-source-timestamp.txt -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. +make[4]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_zlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/build +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. +make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. +make[4]: Nothing to be done for '_deps/muparser-build/CMakeFiles/muparser.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -make[4]: Nothing to be done for '_deps/muparser-build/CMakeFiles/muparser.dir/build'. +make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -[ 4%] Built target internal_rpc_xdr -[ 5%] Built target sphinx-image-conversion +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -[ 7%] Built target tng_io_zlib +[ 0%] Built target lmfit_objlib +[ 1%] Built target tng_io_zlib +[ 1%] Built target scanner make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -[ 7%] Built target lmfit_objlib -[ 7%] Built target scanner +[ 2%] Built target thread_mpi +[ 8%] Built target sphinx-image-conversion +[ 8%] Built target energyanalysis +[ 10%] Built target tng_io_obj +[ 10%] Built target internal_rpc_xdr make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -[ 7%] Built target energyanalysis -[ 8%] Built target thread_mpi -[ 8%] Built target gmx_objlib -[ 10%] Built target linearalgebra -[ 10%] Built target options -[ 11%] Built target tng_io_obj make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -[ 13%] Built target muparser -[ 13%] Built target release-version-info +[ 11%] Built target muparser +[ 11%] Built target gmx_objlib +[ 11%] Built target linearalgebra +[ 11%] Built target mdrun_objlib /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend +[ 13%] Built target options +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/pulling /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/pulling /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +[ 13%] Built target doxygen-source-timestamp +[ 13%] Built target release-version-info +[ 16%] Built target colvars_objlib /usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-version.dir/build.make docs/doxygen/CMakeFiles/doxygen-version.dir/depend -[ 13%] Built target doxygen-source-timestamp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/docs/doxygen /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen/CMakeFiles/doxygen-version.dir/DependInfo.cmake "--color=" -[ 13%] Built target mdrun_objlib make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/docs /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/docs /build/reproducible-path/gromacs-2025.3/build/documentation/docs/CMakeFiles/sphinx-input-rst.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/pulling /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/pulling /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -[ 16%] Built target colvars_objlib +make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-version.dir/build.make docs/doxygen/CMakeFiles/doxygen-version.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen && /usr/bin/cmake -D VERSION_VARIABLES=/build/reproducible-path/gromacs-2025.3/build/documentation/VersionInfo.cmake -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.3/docs/doxygen/Doxyfile-version.cmakein -D VERSION_OUT=Doxyfile-version -P /build/reproducible-path/gromacs-2025.3/cmake/gmxConfigureVersionInfo.cmake make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' /usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-input-rst.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen && /usr/bin/cmake -D VERSION_VARIABLES=/build/reproducible-path/gromacs-2025.3/build/documentation/VersionInfo.cmake -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.3/docs/doxygen/Doxyfile-version.cmakein -D VERSION_OUT=Doxyfile-version -P /build/reproducible-path/gromacs-2025.3/cmake/gmxConfigureVersionInfo.cmake make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. +make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-input-rst.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen && /usr/bin/cmake -E touch Doxyfile-version -[ 20%] Built target pulling -[ 41%] Built target sphinx-input-rst +[ 16%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen && /usr/bin/cmake -E touch Doxyfile-version make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" +[ 41%] Built target sphinx-input-rst make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build -[ 41%] Built target doxygen-version -/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-xml.dir/build.make docs/doxygen/CMakeFiles/doxygen-xml.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/docs/doxygen /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen/CMakeFiles/doxygen-xml.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[4]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' @@ -378266,11 +378381,15 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[4]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +[ 41%] Built target doxygen-version [ 41%] Built target taskassignment +/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-xml.dir/build.make docs/doxygen/CMakeFiles/doxygen-xml.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/docs/doxygen /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen/CMakeFiles/doxygen-xml.dir/DependInfo.cmake "--color=" [ 42%] Built target modularsimulator +/usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-xml.dir/build.make docs/doxygen/CMakeFiles/doxygen-xml.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen/depgraphs cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=xml -P RunDoxygen.cmake @@ -378304,9 +378423,9 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[4]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +[ 98%] Built target gmx [ 98%] Built target gmxapi /usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/depend -[ 98%] Built target gmx make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/python_packaging/gmxapi /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/python_packaging/gmxapi /build/reproducible-path/gromacs-2025.3/build/documentation/python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' @@ -378359,9 +378478,9 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/sphinx-build -q -b html -w sphinx-html.log -d /build/reproducible-path/gromacs-2025.3/build/documentation/docs/_html_doctrees -t do_html /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input /build/reproducible-path/gromacs-2025.3/build/documentation/docs/html WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) +intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) +intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) /build/reproducible-path/gromacs-2025.3/admin/trigger-post-merge.py:53: UserWarning: This tool requires the `gitlab` package. Try `pip install python-gitlab`. warnings.warn( The following warnings were produced by Doxygen: @@ -378396,18 +378515,18 @@ /build/reproducible-path/gromacs-2025.3/src/gromacs/fileio/checkpoint.h:120: warning: @copybrief or @copydoc target 'writeKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.3/src/gromacs/fileio/checkpoint.h:125: warning: @copybrief or @copydoc target 'writeKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.3/src/gromacs/mdtypes/checkpointdata.h:256: warning: @copybrief or @copydoc target 'CheckpointData::scalar' not found -/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include/gromacs/simd/simd.h:398: warning: unable to resolve reference to 'SimdReal' for \ref command -/build/reproducible-path/gromacs-2025.3/src/gromacs/coordinateio/requirements.cpp:59: warning: unable to resolve reference to 'ChangeSettingType' for \ref command /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include/gromacs/utility/strconvert.h:183: warning: @copybrief or @copydoc target 'intToString(int)' not found -/build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:170: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include/gromacs/utility/strconvert.h:118: warning: @copybrief or @copydoc target 'fromString(const char *)' not found -/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include/gromacs/simd/simd_memory.h:154: warning: @copybrief or @copydoc target 'ArrayRef::ArrayRef(pointer, pointer)' not found -/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include/gromacs/simd/simd_memory.h:163: warning: @copybrief or @copydoc target 'ArrayRef::ArrayRef(U)' not found +/build/reproducible-path/gromacs-2025.3/src/gromacs/selection/sm_insolidangle.cpp:99: warning: unable to resolve reference to 'sm_insolidangle' for \ref command /build/reproducible-path/gromacs-2025.3/api/legacy/include/gromacs/utility/stringutil.h:99: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found /build/reproducible-path/gromacs-2025.3/api/legacy/include/gromacs/utility/stringutil.h:143: warning: @copybrief or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found -/build/reproducible-path/gromacs-2025.3/src/gromacs/selection/sm_insolidangle.cpp:99: warning: unable to resolve reference to 'sm_insolidangle' for \ref command /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include/gromacs/utility/strconvert.h:188: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include/gromacs/simd/simd.h:295: warning: unable to resolve reference to 'SimdReal' for \ref command +/build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:170: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command +/build/reproducible-path/gromacs-2025.3/src/gromacs/coordinateio/requirements.cpp:59: warning: unable to resolve reference to 'ChangeSettingType' for \ref command +/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include/gromacs/simd/simd_memory.h:154: warning: @copybrief or @copydoc target 'ArrayRef::ArrayRef(pointer, pointer)' not found +/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include/gromacs/simd/simd_memory.h:163: warning: @copybrief or @copydoc target 'ArrayRef::ArrayRef(U)' not found +/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include/gromacs/simd/simd.h:398: warning: unable to resolve reference to 'SimdReal' for \ref command /build/reproducible-path/gromacs-2025.3/api/legacy/include/gromacs/options/optionflags.h:107: warning: explicit link request to 'OptionFlag' could not be resolved /build/reproducible-path/gromacs-2025.3/api/legacy/include/gromacs/selection/selectionenums.h:82: warning: explicit link request to 'SelectionFlag' could not be resolved /build/reproducible-path/gromacs-2025.3/src/gromacs/coordinateio/requirements.cpp:63: warning: unable to resolve reference to 'ChangeAtomsType' for \ref command @@ -378652,15 +378771,15 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/docs/doxygen /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen/CMakeFiles/doxygen-lib.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-lib.dir/build.make docs/doxygen/CMakeFiles/doxygen-lib.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-full.dir/build.make docs/doxygen/CMakeFiles/doxygen-full.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen/depgraphs +/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-lib.dir/build.make docs/doxygen/CMakeFiles/doxygen-lib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen/depgraphs -cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=full -P RunDoxygen.cmake cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=lib -P RunDoxygen.cmake +cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=full -P RunDoxygen.cmake NOTE: You are using Doxygen version 1.9.8. The documentation is designed for 1.8.5. Other versions may or may not work, but veryNOTE: You are using Doxygen version 1.9.8. The documentation is designed for 1.8.5. Other versions may or may not work, but very likely produce extra warnings. likely produce extra warnings. Running Doxygen... @@ -378694,9 +378813,9 @@ /build/reproducible-path/gromacs-2025.3/src/gromacs/coordinateio/requirements.cpp:59: warning: unable to resolve reference to 'ChangeSettingType' for \ref command /build/reproducible-path/gromacs-2025.3/api/legacy/include/gromacs/utility/stringutil.h:418: warning: @copybrief or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:170: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command -/build/reproducible-path/gromacs-2025.3/src/gromacs/coordinateio/requirements.cpp:63: warning: unable to resolve reference to 'ChangeAtomsType' for \ref command /build/reproducible-path/gromacs-2025.3/api/legacy/include/gromacs/utility/stringutil.h:99: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found /build/reproducible-path/gromacs-2025.3/api/legacy/include/gromacs/utility/stringutil.h:143: warning: @copybrief or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found +/build/reproducible-path/gromacs-2025.3/src/gromacs/coordinateio/requirements.cpp:63: warning: unable to resolve reference to 'ChangeAtomsType' for \ref command /build/reproducible-path/gromacs-2025.3/src/gromacs/selection/selectioncollection.cpp:978: warning: Member swap(SelectionCollection &lhs, SelectionCollection &rhs) noexcept (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.3/api/legacy/include/gromacs/topology/idef.h:226: warning: Member t_functype (typedef) of file idef.h is not documented. /build/reproducible-path/gromacs-2025.3/api/legacy/include/gromacs/topology/idef.h:473: warning: Member printInteractionParameters(gmx::TextWriter *writer, t_functype ftype, const t_iparams &iparams) (function) of file idef.h is not documented. @@ -379541,16 +379660,16 @@ /build/reproducible-path/gromacs-2025.3/src/gromacs/nbnxm/nbnxm_enums.h:82: warning: unable to resolve reference to 'ElecType' for \ref command /build/reproducible-path/gromacs-2025.3/src/gromacs/nbnxm/nbnxm_enums.h:106: warning: unable to resolve reference to 'VdwType' for \ref command /build/reproducible-path/gromacs-2025.3/src/gromacs/coordinateio/requirements.cpp:59: warning: unable to resolve reference to 'ChangeSettingType' for \ref command -/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include/gromacs/simd/simd.h:398: warning: unable to resolve reference to 'SimdReal' for \ref command -/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include/gromacs/utility/strconvert.h:183: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.3/api/legacy/include/gromacs/utility/stringutil.h:418: warning: @copybrief or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:170: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include/gromacs/utility/strconvert.h:118: warning: @copybrief or @copydoc target 'fromString(const char *)' not found -/build/reproducible-path/gromacs-2025.3/src/gromacs/coordinateio/requirements.cpp:63: warning: unable to resolve reference to 'ChangeAtomsType' for \ref command +/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include/gromacs/utility/strconvert.h:183: warning: @copybrief or @copydoc target 'intToString(int)' not found +/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include/gromacs/simd/simd.h:398: warning: unable to resolve reference to 'SimdReal' for \ref command +/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include/gromacs/simd/simd.h:295: warning: unable to resolve reference to 'SimdReal' for \ref command /build/reproducible-path/gromacs-2025.3/api/legacy/include/gromacs/utility/stringutil.h:99: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found /build/reproducible-path/gromacs-2025.3/api/legacy/include/gromacs/utility/stringutil.h:143: warning: @copybrief or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include/gromacs/utility/strconvert.h:188: warning: @copybrief or @copydoc target 'intToString(int)' not found -/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include/gromacs/simd/simd.h:295: warning: unable to resolve reference to 'SimdReal' for \ref command +/build/reproducible-path/gromacs-2025.3/src/gromacs/coordinateio/requirements.cpp:63: warning: unable to resolve reference to 'ChangeAtomsType' for \ref command /build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include/gromacs/simd/simd.h:340: warning: unable to resolve reference to 'SimdInt32' for \ref command /build/reproducible-path/gromacs-2025.3/src/gromacs/ewald/pme.h:323: warning: unable to resolve reference to 'pme_gpu_supports_input' for \ref command /build/reproducible-path/gromacs-2025.3/api/legacy/include/gromacs/options/optionflags.h:107: warning: explicit link request to 'OptionFlag' could not be resolved @@ -380764,6 +380883,15 @@ cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen/doxygen-lib-timestamp.txt make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' [100%] Built target doxygen-lib +/build/reproducible-path/gromacs-2025.3/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/commandline.py:docstring of gmxapi.commandline.commandline_operation:60: WARNING: 'any' reference target not found: os.getenv [ref.any] +/build/reproducible-path/gromacs-2025.3/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/_logging.py:docstring of gmxapi._logging:6: WARNING: 'any' reference target not found: sys.stderr [ref.any] +/build/reproducible-path/gromacs-2025.3/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/_logging.py:docstring of gmxapi._logging:6: WARNING: 'any' reference target not found: logging [ref.any] +/build/reproducible-path/gromacs-2025.3/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/_logging.py:docstring of gmxapi._logging:6: WARNING: 'any' reference target not found: logging.basicConfig [ref.any] +/build/reproducible-path/gromacs-2025.3/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/_logging.py:docstring of gmxapi._logging:13: WARNING: 'any' reference target not found: logging.StreamHandler [ref.any] +/build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/gmxapi/userguide/usage.rst:131: WARNING: 'any' reference target not found: os.environ [ref.any] +/build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/release-notes/2022/2022.1.rst:181: WARNING: 'any' reference target not found: subprocess.run [ref.any] +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +[100%] Built target webpage-sphinx The following warnings were produced by Doxygen: /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/awh/biasgrid.h:279: warning: the \endcond does not have a corresponding \cond in this file /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/awh/biasgrid.h:279: warning: the \endcond does not have a corresponding \cond in this file @@ -380786,19 +380914,19 @@ /build/reproducible-path/gromacs-2025.3/src/gromacs/nbnxm/nbnxm_enums.h:82: warning: unable to resolve reference to 'ElecType' for \ref command /build/reproducible-path/gromacs-2025.3/src/gromacs/nbnxm/nbnxm_enums.h:106: warning: unable to resolve reference to 'VdwType' for \ref command /build/reproducible-path/gromacs-2025.3/src/gromacs/coordinateio/requirements.cpp:59: warning: unable to resolve reference to 'ChangeSettingType' for \ref command -/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include/gromacs/simd/simd.h:398: warning: unable to resolve reference to 'SimdReal' for \ref command -/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include/gromacs/utility/strconvert.h:183: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.3/api/legacy/include/gromacs/utility/stringutil.h:418: warning: @copybrief or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:170: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include/gromacs/utility/strconvert.h:118: warning: @copybrief or @copydoc target 'fromString(const char *)' not found -/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include/gromacs/simd/simd_memory.h:154: warning: @copybrief or @copydoc target 'ArrayRef::ArrayRef(pointer, pointer)' not found -/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include/gromacs/simd/simd_memory.h:163: warning: @copybrief or @copydoc target 'ArrayRef::ArrayRef(U)' not found -/build/reproducible-path/gromacs-2025.3/src/gromacs/coordinateio/requirements.cpp:63: warning: unable to resolve reference to 'ChangeAtomsType' for \ref command +/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include/gromacs/utility/strconvert.h:183: warning: @copybrief or @copydoc target 'intToString(int)' not found +/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include/gromacs/simd/simd.h:398: warning: unable to resolve reference to 'SimdReal' for \ref command +/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include/gromacs/simd/simd.h:295: warning: unable to resolve reference to 'SimdReal' for \ref command /build/reproducible-path/gromacs-2025.3/api/legacy/include/gromacs/utility/stringutil.h:99: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found /build/reproducible-path/gromacs-2025.3/api/legacy/include/gromacs/utility/stringutil.h:143: warning: @copybrief or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found /build/reproducible-path/gromacs-2025.3/src/gromacs/selection/sm_insolidangle.cpp:99: warning: unable to resolve reference to 'sm_insolidangle' for \ref command +/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include/gromacs/simd/simd_memory.h:154: warning: @copybrief or @copydoc target 'ArrayRef::ArrayRef(pointer, pointer)' not found +/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include/gromacs/simd/simd_memory.h:163: warning: @copybrief or @copydoc target 'ArrayRef::ArrayRef(U)' not found /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include/gromacs/utility/strconvert.h:188: warning: @copybrief or @copydoc target 'intToString(int)' not found -/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include/gromacs/simd/simd.h:295: warning: unable to resolve reference to 'SimdReal' for \ref command +/build/reproducible-path/gromacs-2025.3/src/gromacs/coordinateio/requirements.cpp:63: warning: unable to resolve reference to 'ChangeAtomsType' for \ref command /build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include/gromacs/simd/simd.h:340: warning: unable to resolve reference to 'SimdInt32' for \ref command /build/reproducible-path/gromacs-2025.3/api/legacy/include/gromacs/options/optionflags.h:107: warning: explicit link request to 'OptionFlag' could not be resolved /build/reproducible-path/gromacs-2025.3/api/legacy/include/gromacs/selection/selectionenums.h:82: warning: explicit link request to 'SelectionFlag' could not be resolved @@ -380963,14 +381091,18 @@ /build/reproducible-path/gromacs-2025.3/src/gromacs/ewald/tests/pmesplinespreadtest.cpp:104: warning: Member c_testSystems (variable) of namespace gmx::test::anonymous_namespace{pmesplinespreadtest.cpp} is not documented. /build/reproducible-path/gromacs-2025.3/src/gromacs/ewald/tests/pmesolvetest.cpp:435: warning: Member registerDynamicalPmeSolveTests(const Range< int > hardwareContextIndexRange) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.3/src/gromacs/ewald/tests/pmegathertest.cpp:445: warning: Member registerDynamicalPmeGatherTests(const Range< int > hardwareContextIndexRange) (function) of namespace gmx::test is not documented. +/build/reproducible-path/gromacs-2025.3/src/gromacs/fft/tests/fft.cpp:303: warning: Member FFTTest3DParameters (typedef) of namespace gmx::test::anonymous_namespace{fft.cpp} is not documented. /build/reproducible-path/gromacs-2025.3/src/gromacs/fft/gpu_3dfft_cufftmp.cpp:102: warning: Member handleCufftError(cufftResult_t status, const char *msg) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.3/src/gromacs/fft/gpu_3dfft_sycl_vkfft.cpp:258: warning: Member launchVkFft(const DeviceBuffer< float > &realGrid, const DeviceBuffer< float > &complexGrid, NativeQueue queue, gmx_fft_direction fftDirection, VkFFTApplication *application, VkFFTLaunchParams *launchParams) (function) of namespace gmx is not documented. -/build/reproducible-path/gromacs-2025.3/src/gromacs/fft/tests/fft.cpp:303: warning: Member FFTTest3DParameters (typedef) of namespace gmx::test::anonymous_namespace{fft.cpp} is not documented. /build/reproducible-path/gromacs-2025.3/src/gromacs/fft/tests/fft_mpi.cpp:72: warning: Member GpuFftTestParams (typedef) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.3/src/gromacs/fft/tests/fft_mpi.cpp:77: warning: Member GpuFftTestGridParams (typedef) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.3/src/gromacs/fft/tests/fft_mpi.cpp:79: warning: Member getGpuAwareMpiStatusForFftBackend(const FftBackend fftBackend) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.3/src/gromacs/fft/tests/fft_mpi.cpp:266: warning: Member inputGrids (variable) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.3/src/gromacs/fft/tests/fft_mpi.cpp:270: warning: Member inputBackends (variable) of namespace gmx::test is not documented. +/build/reproducible-path/gromacs-2025.3/src/gromacs/fileio/tests/matio.cpp:76: warning: Member generateStdReferenceFile(gmx::ArrayRef< const t_mapping > refMaps) (function) of namespace gmx::test::anonymous_namespace{matio.cpp} is not documented. +/build/reproducible-path/gromacs-2025.3/src/gromacs/fileio/tests/matio.cpp:94: warning: Member getReferenceMapping() (function) of namespace gmx::test::anonymous_namespace{matio.cpp} is not documented. +/build/reproducible-path/gromacs-2025.3/src/gromacs/fileio/tests/matio.cpp:211: warning: Member generateReferenceMatrix4x3() (function) of namespace gmx::test::anonymous_namespace{matio.cpp} is not documented. +/build/reproducible-path/gromacs-2025.3/src/gromacs/fileio/tests/matio.cpp:234: warning: Member compareRealValues(const t_matrix &input, real **values, basic_mdspan< const float, extents< 4, 3 > > ref) (function) of namespace gmx::test::anonymous_namespace{matio.cpp} is not documented. /build/reproducible-path/gromacs-2025.3/src/gromacs/fileio/tests/fileioxdrserializer.cpp:82: warning: Member c_int32Value (variable) of namespace gmx::test::anonymous_namespace{fileioxdrserializer.cpp} is not documented. /build/reproducible-path/gromacs-2025.3/src/gromacs/fileio/tests/fileioxdrserializer.cpp:83: warning: Member c_int64Value (variable) of namespace gmx::test::anonymous_namespace{fileioxdrserializer.cpp} is not documented. /build/reproducible-path/gromacs-2025.3/src/gromacs/fileio/tests/fileioxdrserializer.cpp:85: warning: Member c_intAndFloat32 (variable) of namespace gmx::test::anonymous_namespace{fileioxdrserializer.cpp} is not documented. @@ -380979,10 +381111,6 @@ /build/reproducible-path/gromacs-2025.3/src/gromacs/fileio/tests/filetypes.cpp:65: warning: Member FileTypeTestParams (typedef) of namespace gmx::test::anonymous_namespace{filetypes.cpp} is not documented. /build/reproducible-path/gromacs-2025.3/src/gromacs/fileio/tests/filetypes.cpp:116: warning: Member testParams (variable) of namespace gmx::test::anonymous_namespace{filetypes.cpp} is not documented. /build/reproducible-path/gromacs-2025.3/src/gromacs/fileio/tests/filetypes.cpp:125: warning: Member prefixes (variable) of namespace gmx::test::anonymous_namespace{filetypes.cpp} is not documented. -/build/reproducible-path/gromacs-2025.3/src/gromacs/fileio/tests/matio.cpp:76: warning: Member generateStdReferenceFile(gmx::ArrayRef< const t_mapping > refMaps) (function) of namespace gmx::test::anonymous_namespace{matio.cpp} is not documented. -/build/reproducible-path/gromacs-2025.3/src/gromacs/fileio/tests/matio.cpp:94: warning: Member getReferenceMapping() (function) of namespace gmx::test::anonymous_namespace{matio.cpp} is not documented. -/build/reproducible-path/gromacs-2025.3/src/gromacs/fileio/tests/matio.cpp:211: warning: Member generateReferenceMatrix4x3() (function) of namespace gmx::test::anonymous_namespace{matio.cpp} is not documented. -/build/reproducible-path/gromacs-2025.3/src/gromacs/fileio/tests/matio.cpp:234: warning: Member compareRealValues(const t_matrix &input, real **values, basic_mdspan< const float, extents< 4, 3 > > ref) (function) of namespace gmx::test::anonymous_namespace{matio.cpp} is not documented. /build/reproducible-path/gromacs-2025.3/src/gromacs/fileio/tests/xvgio.cpp:76: warning: Member compareValues(basic_mdspan< const double, dynamicExtents2D > ref, basic_mdspan< const double, dynamicExtents2D > test) (function) of namespace gmx::test::anonymous_namespace{xvgio.cpp} is not documented. /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp:110: warning: Member c_numAtomTypes (variable) of namespace gmx::test::anonymous_namespace{nb_free_energy.cpp} is not documented. /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp:520: warning: Member c_softcoreBeutlerAlphaOrGapsysLinpointScaling (variable) of namespace gmx::test::anonymous_namespace{nb_free_energy.cpp} is not documented. @@ -381081,23 +381209,23 @@ /build/reproducible-path/gromacs-2025.3/src/gromacs/listed_forces/listed_forces_gpu_internal_sycl.cpp:878: warning: Member bondedKernel(sycl::handler &cgh, const BondedGpuKernelParameters &kernelParams, const DeviceBuffer< t_iatom > gm_iatoms_[numFTypesOnGpu], float *__restrict__ gm_vTot, const t_iparams *__restrict__ gm_forceParams_, const sycl::float4 *__restrict__ gm_xq_, Float3 *__restrict__ gm_f_, Float3 *__restrict__ gm_fShift_) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.3/src/gromacs/listed_forces/listed_forces_gpu_internal_sycl.cpp:64: warning: Member c_deg2RadF (variable) of file listed_forces_gpu_internal_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.3/src/gromacs/listed_forces/listed_forces_gpu_internal_sycl.cpp:65: warning: Member c_Pi (variable) of file listed_forces_gpu_internal_sycl.cpp is not documented. +/build/reproducible-path/gromacs-2025.3/src/gromacs/listed_forces/tests/position_restraints.cpp:159: warning: Member c_emptyLambdas (variable) of namespace gmx::test::anonymous_namespace{position_restraints.cpp} is not documented. /build/reproducible-path/gromacs-2025.3/src/gromacs/listed_forces/bonded.cpp:3057: warning: Member CmapForceStructure (typedef) of namespace anonymous_namespace{bonded.cpp} is not documented. /build/reproducible-path/gromacs-2025.3/src/gromacs/listed_forces/bonded.cpp:3059: warning: Member processCmapForceComponent(const gmx::RVec a, const gmx::RVec b, const real df, const real gaa, const real fga, const real gbb, const real hgb, const int dim) (function) of namespace anonymous_namespace{bonded.cpp} is not documented. /build/reproducible-path/gromacs-2025.3/src/gromacs/listed_forces/bonded.cpp:3075: warning: Member applyCmapForceComponent(const gmx::RVec forceComponent) (function) of namespace anonymous_namespace{bonded.cpp} is not documented. /build/reproducible-path/gromacs-2025.3/src/gromacs/listed_forces/bonded.cpp:3086: warning: Member accumulateCmapForces(const rvec x[], rvec4 f[], rvec fshift[], const t_pbc *pbc, const gmx::RVec r_ij, const gmx::RVec r_kj, const gmx::RVec r_kl, const gmx::RVec a, const gmx::RVec b, gmx::RVec h, const real ra2r, const real rb2r, const real rgr, const real rg, const int ai, const int aj, const int ak, const int al, const real df, const int t1, const int t2) (function) of namespace anonymous_namespace{bonded.cpp} is not documented. /build/reproducible-path/gromacs-2025.3/src/gromacs/listed_forces/pairs.cpp:173: warning: Member sixthRoot(const real r) (function) of file pairs.cpp is not documented. /build/reproducible-path/gromacs-2025.3/src/gromacs/listed_forces/tests/pairs.cpp:209: warning: Member frHelper (variable) of namespace gmx::test::anonymous_namespace{pairs.cpp} is not documented. -/build/reproducible-path/gromacs-2025.3/src/gromacs/listed_forces/tests/position_restraints.cpp:159: warning: Member c_emptyLambdas (variable) of namespace gmx::test::anonymous_namespace{position_restraints.cpp} is not documented. +/build/reproducible-path/gromacs-2025.3/src/gromacs/math/tests/functions.cpp:399: warning: Member IntegerTypes (typedef) of namespace gmx::test::anonymous_namespace{functions.cpp} is not documented. /build/reproducible-path/gromacs-2025.3/src/gromacs/math/include/gromacs/math/nrjac.h:55: warning: Member jacobi(double **a, int numDimensions, double *eigenvalues, double **eigenvectors, int *numRotations) (function) of file nrjac.h is not documented. /build/reproducible-path/gromacs-2025.3/src/gromacs/math/include/gromacs/math/nrjac.h:65: warning: Member jacobi(gmx::ArrayRef< gmx::DVec > a, gmx::ArrayRef< double > eigenvalues, gmx::ArrayRef< gmx::DVec > eigenvectors) (function) of file nrjac.h is not documented. /build/reproducible-path/gromacs-2025.3/src/gromacs/math/include/gromacs/math/nrjac.h:67: warning: Member m_inv_gen(const real *m, int n, real *minv) (function) of file nrjac.h is not documented. +/build/reproducible-path/gromacs-2025.3/src/gromacs/math/neldermead.cpp:102: warning: Member defaultNelderMeadParameters (variable) of namespace gmx::anonymous_namespace{neldermead.cpp} is not documented. /build/reproducible-path/gromacs-2025.3/src/gromacs/math/nrjac.cpp:59: warning: Member do_rotate(MatrixType a, int i, int j, int k, int l, double tau, double s) (function) of file nrjac.cpp is not documented. /build/reproducible-path/gromacs-2025.3/src/gromacs/math/nrjac.cpp:69: warning: Member jacobi(MatrixType a, const int n, double d[], MatrixType v) (function) of file nrjac.cpp is not documented. /build/reproducible-path/gromacs-2025.3/src/gromacs/math/nrjac.cpp:182: warning: Member jacobi(double **a, const int numDimensions, double *eigenvalues, double **eigenvectors, int *numRotations) (function) of file nrjac.cpp is not documented. /build/reproducible-path/gromacs-2025.3/src/gromacs/math/nrjac.cpp:192: warning: Member jacobi(gmx::ArrayRef< gmx::DVec > a, gmx::ArrayRef< double > eigenvalues, gmx::ArrayRef< gmx::DVec > eigenvectors) (function) of file nrjac.cpp is not documented. /build/reproducible-path/gromacs-2025.3/src/gromacs/math/nrjac.cpp:201: warning: Member m_inv_gen(const real *m, int n, real *minv) (function) of file nrjac.cpp is not documented. -/build/reproducible-path/gromacs-2025.3/src/gromacs/math/tests/functions.cpp:399: warning: Member IntegerTypes (typedef) of namespace gmx::test::anonymous_namespace{functions.cpp} is not documented. -/build/reproducible-path/gromacs-2025.3/src/gromacs/math/neldermead.cpp:102: warning: Member defaultNelderMeadParameters (variable) of namespace gmx::anonymous_namespace{neldermead.cpp} is not documented. /build/reproducible-path/gromacs-2025.3/src/gromacs/math/tests/optimization.cpp:66: warning: Member mcCormick(ArrayRef< const real > x) (function) of namespace gmx::test::anonymous_namespace{optimization.cpp} is not documented. /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/energyoutput.h:87: warning: Member pvEnergyFieldName (variable) of file energyoutput.h is not documented. /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/energyoutput.h:89: warning: Member enthalpyEnergyFieldName (variable) of file energyoutput.h is not documented. @@ -381122,11 +381250,25 @@ /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/settletestrunners.h:61: warning: Member GPU_SETTLE_SUPPORTED (macro definition) of file settletestrunners.h is not documented. /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/update_constrain_gpu_impl.cpp:69: warning: Member sc_haveGpuConstraintSupport (variable) of file update_constrain_gpu_impl.cpp is not documented. warning: Include graph for 'md.cpp' not generated, too many nodes (90), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. +warning: Include graph for 'mimic.cpp' not generated, too many nodes (64), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. +warning: Include graph for 'minimize.cpp' not generated, too many nodes (53), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. +/build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/minimize.cpp:176: warning: Member minimizersToTest_g (variable) of namespace gmx::test::anonymous_namespace{minimize.cpp} is not documented. +/build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/minimize.cpp:178: warning: Member constrainedSystemsToTest_g (variable) of namespace gmx::test::anonymous_namespace{minimize.cpp} is not documented. +/build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/minimize.cpp:181: warning: Member minimizersToTestWithConstraints_g (variable) of namespace gmx::test::anonymous_namespace{minimize.cpp} is not documented. +warning: Include graph for 'rerun.cpp' not generated, too many nodes (66), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. +/build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/rerun.cpp:126: warning: Member executeRerunTest(TestFileManager *fileManager, SimulationRunner *runner, const std::string &simulationName, int numWarningsToTolerate, const MdpFieldValues &mdpFieldValues, const EnergyTermsToCompare &energyTermsToCompare, const TrajectoryComparison &trajectoryComparison) (function) of namespace gmx::test::anonymous_namespace{rerun.cpp} is not documented. warning: Include graph for 'runner.cpp' not generated, too many nodes (112), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. /build/reproducible-path/gromacs-2025.3/src/gromacs/mdrun/simulationinput.h:120: warning: Member globalSimulationState(const SimulationInput &) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.3/src/gromacs/mdrun/simulationinput.h:121: warning: Member applyGlobalInputRecord(const SimulationInput &, t_inputrec *) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.3/src/gromacs/mdrun/simulationinput.h:122: warning: Member applyGlobalTopology(const SimulationInput &, gmx_mtop_t *) (function) of namespace gmx is not documented. warning: Include graph for 'tpi.cpp' not generated, too many nodes (50), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. +/build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/freeenergy.cpp:88: warning: Member ListOfInteractionsToTest (typedef) of namespace gmx::test::anonymous_namespace{freeenergy.cpp} is not documented. +/build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/freeenergy.cpp:89: warning: Member FreeEnergyReferenceTestParams (typedef) of namespace gmx::test::anonymous_namespace{freeenergy.cpp} is not documented. +/build/reproducible-path/gromacs-2025.3/src/gromacs/mdrunutility/multisim.cpp:186: warning: Member gmx_sumd_sim(int gmx_unused nr, double gmx_unused r[], const gmx_multisim_t gmx_unused *ms) (function) of file multisim.cpp is not documented. +/build/reproducible-path/gromacs-2025.3/src/gromacs/mdrunutility/multisim.cpp:195: warning: Member gmx_sumf_sim(int gmx_unused nr, float gmx_unused r[], const gmx_multisim_t gmx_unused *ms) (function) of file multisim.cpp is not documented. +/build/reproducible-path/gromacs-2025.3/src/gromacs/mdrunutility/multisim.cpp:204: warning: Member gmx_sumi_sim(int gmx_unused nr, int gmx_unused r[], const gmx_multisim_t gmx_unused *ms) (function) of file multisim.cpp is not documented. +/build/reproducible-path/gromacs-2025.3/src/gromacs/mdrunutility/multisim.cpp:213: warning: Member gmx_sumli_sim(int gmx_unused nr, int64_t gmx_unused r[], const gmx_multisim_t gmx_unused *ms) (function) of file multisim.cpp is not documented. +/build/reproducible-path/gromacs-2025.3/src/gromacs/mdrunutility/multisim.cpp:391: warning: Member multisim_int_all_are_equal(const gmx_multisim_t *ms, int64_t value) (function) of file multisim.cpp is not documented. /build/reproducible-path/gromacs-2025.3/src/gromacs/mdtypes/atominfo.h:64: warning: Member sc_atomInfo_HasPerturbedCharge (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.3/src/gromacs/mdtypes/atominfo.h:65: warning: Member sc_atomInfo_Exclusion (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.3/src/gromacs/mdtypes/atominfo.h:66: warning: Member sc_atomInfo_Constraint (variable) of namespace gmx is not documented. @@ -381361,9 +381503,11 @@ /build/reproducible-path/gromacs-2025.3/src/gromacs/nbnxm/tests/kernel_test.cpp:357: warning: Member coulombKernelTypeName (variable) of namespace gmx::test::anonymous_namespace{kernel_test.cpp} is not documented. /build/reproducible-path/gromacs-2025.3/src/gromacs/nbnxm/tests/kernel_test.cpp:363: warning: Member vdwKernelTypeName (variable) of namespace gmx::test::anonymous_namespace{kernel_test.cpp} is not documented. /build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include/gromacs/pbcutil/pbc_aiuc_sycl.h:50: warning: Member xyzToShiftIndex(int x, int y, int z) (function) of file pbc_aiuc_sycl.h is not documented. +/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/pbc.cpp:1433: warning: Member putAtomsInBoxTemplated(PbcType pbcType, const matrix box, const matrix boxDeformation, gmx::ArrayRef< gmx::RVec > x, gmx::ArrayRef< gmx::RVec > v) (function) of file pbc.cpp is not documented. /build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/pbc_simd.cpp:56: warning: Member set_pbc_simd(const t_pbc gmx_unused *pbc, real gmx_unused *pbc_simd) (function) of file pbc_simd.cpp is not documented. /build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/tests/com.cpp:128: warning: Member COMInPlaceTestParams (typedef) of namespace gmx::test::anonymous_namespace{com.cpp} is not documented. -/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/pbc.cpp:1433: warning: Member putAtomsInBoxTemplated(PbcType pbcType, const matrix box, const matrix boxDeformation, gmx::ArrayRef< gmx::RVec > x, gmx::ArrayRef< gmx::RVec > v) (function) of file pbc.cpp is not documented. +/build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/pull.cpp:178: warning: Member isTransformationPullSetup(const std::string &pullSetupName) (function) of namespace gmx::test::anonymous_namespace{pull.cpp} is not documented. +/build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/pull.cpp:84: warning: Member c_mdpPullParams (variable) of namespace gmx::test::anonymous_namespace{pull.cpp} is not documented. /build/reproducible-path/gromacs-2025.3/src/gromacs/selection/compiler.cpp:2029: warning: found documented return type for analyze_static that does not return anything /build/reproducible-path/gromacs-2025.3/src/gromacs/selection/compiler.cpp:1844: warning: found documented return type for evaluate_boolean_static_part that does not return anything /build/reproducible-path/gromacs-2025.3/src/gromacs/selection/compiler.cpp:1766: warning: found documented return type for init_method that does not return anything @@ -381461,16 +381605,6 @@ /build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include/gromacs/timing/instrumentation.h:216: warning: Member traceRangeStart(gmx_unused const char *rangeName, gmx_unused int rangeId) (function) of file instrumentation.h is not documented. /build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include/gromacs/timing/instrumentation.h:217: warning: Member traceSubRangeStart(gmx_unused const char *rangeName, gmx_unused int rangeId) (function) of file instrumentation.h is not documented. /build/reproducible-path/gromacs-2025.3/src/gromacs/tools/tests/trjconv.cpp:160: warning: Member DumpTestParameters (typedef) of namespace gmx::test::anonymous_namespace{trjconv.cpp} is not documented. -/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/tests/atoms.cpp:198: warning: Member SimulationParticleTestParameters (typedef) of file atoms.cpp is not documented. -/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/tests/atoms.cpp:130: warning: Member checkParticleValue(TestReferenceChecker *checker, bool haveBState, const T &valueA, const T &valueB, const std::string &fieldName) (function) of file atoms.cpp is not documented. -/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/tests/atoms.cpp:143: warning: Member checkParticleMiscInfo(TestReferenceChecker *checker, ParticleType type, gmx::Index resind, int atomnumber, const std::string &elem) (function) of file atoms.cpp is not documented. -/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/tests/atoms.cpp:156: warning: Member checkParticle(TestReferenceChecker *checker, const SimulationParticle &particle) (function) of file atoms.cpp is not documented. -/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/tests/atoms.cpp:201: warning: Member testParticleMassOneState (variable) of file atoms.cpp is not documented. -/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/tests/atoms.cpp:202: warning: Member testParticleMassTwoState (variable) of file atoms.cpp is not documented. -/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/tests/atoms.cpp:203: warning: Member testParticleChargeOneState (variable) of file atoms.cpp is not documented. -/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/tests/atoms.cpp:204: warning: Member testParticleChargeTwoState (variable) of file atoms.cpp is not documented. -/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/tests/atoms.cpp:205: warning: Member testParticleTypeValueOneState (variable) of file atoms.cpp is not documented. -/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/tests/atoms.cpp:206: warning: Member testParticleTypeValueTwoState (variable) of file atoms.cpp is not documented. /build/reproducible-path/gromacs-2025.3/src/gromacs/topology/ifunc.cpp:46: warning: Member def_bonded(const char *str, const char *lstr, int nra, int nrpa, int nrpb) (function) of file ifunc.cpp is not documented. /build/reproducible-path/gromacs-2025.3/src/gromacs/topology/ifunc.cpp:51: warning: Member def_pair(const char *str, const char *lstr, int nra, int nrpa, int nrpb) (function) of file ifunc.cpp is not documented. /build/reproducible-path/gromacs-2025.3/src/gromacs/topology/ifunc.cpp:56: warning: Member def_bondedt(const char *str, const char *lstr, int nra, int nrpa, int nrpb) (function) of file ifunc.cpp is not documented. @@ -381489,6 +381623,16 @@ /build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include/gromacs/topology/mtop_atomloops.h:212: warning: Member gmx_mtop_atomloop_block_t (typedef) of file mtop_atomloops.h is not documented. /build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include/gromacs/topology/mtop_atomloops.h:216: warning: Member gmx_mtop_atomloop_block_init(const gmx_mtop_t &mtop) (function) of file mtop_atomloops.h is not documented. /build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include/gromacs/topology/mtop_atomloops.h:231: warning: Member gmx_mtop_atomloop_block_next(gmx_mtop_atomloop_block_t aloop, const t_atom **atom, int *nmol) (function) of file mtop_atomloops.h is not documented. +/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/tests/atoms.cpp:198: warning: Member SimulationParticleTestParameters (typedef) of file atoms.cpp is not documented. +/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/tests/atoms.cpp:130: warning: Member checkParticleValue(TestReferenceChecker *checker, bool haveBState, const T &valueA, const T &valueB, const std::string &fieldName) (function) of file atoms.cpp is not documented. +/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/tests/atoms.cpp:143: warning: Member checkParticleMiscInfo(TestReferenceChecker *checker, ParticleType type, gmx::Index resind, int atomnumber, const std::string &elem) (function) of file atoms.cpp is not documented. +/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/tests/atoms.cpp:156: warning: Member checkParticle(TestReferenceChecker *checker, const SimulationParticle &particle) (function) of file atoms.cpp is not documented. +/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/tests/atoms.cpp:201: warning: Member testParticleMassOneState (variable) of file atoms.cpp is not documented. +/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/tests/atoms.cpp:202: warning: Member testParticleMassTwoState (variable) of file atoms.cpp is not documented. +/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/tests/atoms.cpp:203: warning: Member testParticleChargeOneState (variable) of file atoms.cpp is not documented. +/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/tests/atoms.cpp:204: warning: Member testParticleChargeTwoState (variable) of file atoms.cpp is not documented. +/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/tests/atoms.cpp:205: warning: Member testParticleTypeValueOneState (variable) of file atoms.cpp is not documented. +/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/tests/atoms.cpp:206: warning: Member testParticleTypeValueTwoState (variable) of file atoms.cpp is not documented. /build/reproducible-path/gromacs-2025.3/src/gromacs/topology/tests/index.cpp:72: warning: Member checkIndexGroup(TestReferenceChecker *checker, const IndexGroup &group) (function) of namespace gmx::test::anonymous_namespace{index.cpp} is not documented. /build/reproducible-path/gromacs-2025.3/src/gromacs/topology/tests/index.cpp:79: warning: Member checkBlocks(TestReferenceChecker *checker, ArrayRef< const IndexGroup > blocks) (function) of namespace gmx::test::anonymous_namespace{index.cpp} is not documented. /build/reproducible-path/gromacs-2025.3/src/gromacs/topology/tests/index.cpp:86: warning: Member compareBlocks(ArrayRef< const IndexGroup > one, ArrayRef< const IndexGroup > two) (function) of namespace gmx::test::anonymous_namespace{index.cpp} is not documented. @@ -381502,7 +381646,6 @@ /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/hbond.cpp:71: warning: Member HbondTestParamsMerge (typedef) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/msd.cpp:99: warning: Member checkDiffusionCoefficientDataPoint(TestReferenceChecker *checker, const std::string &value) (function) of namespace gmx::test::anonymous_namespace{msd.cpp} is not documented. /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/scattering.cpp:71: warning: Member ScatteringTestDirectModeParams (typedef) of namespace gmx::test::anonymous_namespace{scattering.cpp} is not documented. -/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/cstringutil.cpp:103: warning: Member testInplace(F f, const char *input, const char *expectedOutput) (function) of namespace gmx::test::anonymous_namespace{cstringutil.cpp} is not documented. warning: Included by graph for 'fatalerror.h' not generated, too many nodes (110), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include/gromacs/utility/fatalerror.h:217: warning: Member gmx_call(msg) (macro definition) of file fatalerror.h is not documented. /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include/gromacs/utility/fatalerror.h:218: warning: Member gmx_comm(msg) (macro definition) of file fatalerror.h is not documented. @@ -381540,6 +381683,7 @@ /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/alignedallocator_impl.h:82: warning: Member a (variable) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/alignedallocator_impl.h:83: warning: Member p (variable) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/alignedallocator_impl.h:126: warning: Member data (variable) of namespace gmx::test is not documented. +/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/cstringutil.cpp:103: warning: Member testInplace(F f, const char *input, const char *expectedOutput) (function) of namespace gmx::test::anonymous_namespace{cstringutil.cpp} is not documented. /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/enumerationhelpers.cpp:183: warning: Member Unsuitable (enumeration) of namespace gmx::test::anonymous_namespace{enumerationhelpers.cpp} is not documented. /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/inmemoryserializer.cpp:80: warning: Member c_int16ValueSwapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/inmemoryserializer.cpp:81: warning: Member c_int32Value (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. @@ -381571,25 +381715,9 @@ /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/domain_decomposition.cpp:216: warning: Member nameOfRuntimeFlavor(const RuntimeFlavor runtimeFlavor) (function) of namespace anonymous_namespace{domain_decomposition.cpp} is not documented. /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/domain_decomposition.cpp:301: warning: Member sc_mdpFlavors (variable) of namespace anonymous_namespace{domain_decomposition.cpp} is not documented. /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/domain_decomposition.cpp:397: warning: Member sc_offloadFlavors (variable) of namespace anonymous_namespace{domain_decomposition.cpp} is not documented. -/build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/freeenergy.cpp:88: warning: Member ListOfInteractionsToTest (typedef) of namespace gmx::test::anonymous_namespace{freeenergy.cpp} is not documented. -/build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/freeenergy.cpp:89: warning: Member FreeEnergyReferenceTestParams (typedef) of namespace gmx::test::anonymous_namespace{freeenergy.cpp} is not documented. -warning: Include graph for 'mimic.cpp' not generated, too many nodes (64), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. -warning: Include graph for 'minimize.cpp' not generated, too many nodes (53), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. -/build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/minimize.cpp:176: warning: Member minimizersToTest_g (variable) of namespace gmx::test::anonymous_namespace{minimize.cpp} is not documented. -/build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/minimize.cpp:178: warning: Member constrainedSystemsToTest_g (variable) of namespace gmx::test::anonymous_namespace{minimize.cpp} is not documented. -/build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/minimize.cpp:181: warning: Member minimizersToTestWithConstraints_g (variable) of namespace gmx::test::anonymous_namespace{minimize.cpp} is not documented. -/build/reproducible-path/gromacs-2025.3/src/gromacs/mdrunutility/multisim.cpp:186: warning: Member gmx_sumd_sim(int gmx_unused nr, double gmx_unused r[], const gmx_multisim_t gmx_unused *ms) (function) of file multisim.cpp is not documented. -/build/reproducible-path/gromacs-2025.3/src/gromacs/mdrunutility/multisim.cpp:195: warning: Member gmx_sumf_sim(int gmx_unused nr, float gmx_unused r[], const gmx_multisim_t gmx_unused *ms) (function) of file multisim.cpp is not documented. -/build/reproducible-path/gromacs-2025.3/src/gromacs/mdrunutility/multisim.cpp:204: warning: Member gmx_sumi_sim(int gmx_unused nr, int gmx_unused r[], const gmx_multisim_t gmx_unused *ms) (function) of file multisim.cpp is not documented. -/build/reproducible-path/gromacs-2025.3/src/gromacs/mdrunutility/multisim.cpp:213: warning: Member gmx_sumli_sim(int gmx_unused nr, int64_t gmx_unused r[], const gmx_multisim_t gmx_unused *ms) (function) of file multisim.cpp is not documented. -/build/reproducible-path/gromacs-2025.3/src/gromacs/mdrunutility/multisim.cpp:391: warning: Member multisim_int_all_are_equal(const gmx_multisim_t *ms, int64_t value) (function) of file multisim.cpp is not documented. /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/normalmodes.cpp:171: warning: Member GTEST_ALLOW_UNINSTANTIATED_PARAMETERIZED_TEST(NormalModesTest) (function) of namespace gmx::test::anonymous_namespace{normalmodes.cpp} is not documented. /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/pmetest.cpp:116: warning: Member PmeTestParameters (typedef) of namespace gmx::test::anonymous_namespace{pmetest.cpp} is not documented. /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/pmetest.cpp:382: warning: Member c_reproducesEnergies (variable) of namespace gmx::test::anonymous_namespace{pmetest.cpp} is not documented. -/build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/pull.cpp:178: warning: Member isTransformationPullSetup(const std::string &pullSetupName) (function) of namespace gmx::test::anonymous_namespace{pull.cpp} is not documented. -/build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/pull.cpp:84: warning: Member c_mdpPullParams (variable) of namespace gmx::test::anonymous_namespace{pull.cpp} is not documented. -warning: Include graph for 'rerun.cpp' not generated, too many nodes (66), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. -/build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/rerun.cpp:126: warning: Member executeRerunTest(TestFileManager *fileManager, SimulationRunner *runner, const std::string &simulationName, int numWarningsToTolerate, const MdpFieldValues &mdpFieldValues, const EnergyTermsToCompare &energyTermsToCompare, const TrajectoryComparison &trajectoryComparison) (function) of namespace gmx::test::anonymous_namespace{rerun.cpp} is not documented. /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/simple_mdrun.cpp:196: warning: Member GTEST_ALLOW_UNINSTANTIATED_PARAMETERIZED_TEST(SimpleMdrunTest) (function) of namespace gmx::test::anonymous_namespace{simple_mdrun.cpp} is not documented. /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/simulatorcomparison.cpp:72: warning: Member runGrompp(SimulationRunner *runner, const std::vector< SimulationOptionTuple > &options) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/simulatorcomparison.cpp:85: warning: Member runMdrun(SimulationRunner *runner, const std::vector< SimulationOptionTuple > &options) (function) of namespace gmx::test is not documented. @@ -383224,15 +383352,6 @@ make[4]: Nothing to be done for 'docs/doxygen/CMakeFiles/doxygen-all.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' [100%] Built target doxygen-all -/build/reproducible-path/gromacs-2025.3/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/commandline.py:docstring of gmxapi.commandline.commandline_operation:60: WARNING: 'any' reference target not found: os.getenv [ref.any] -/build/reproducible-path/gromacs-2025.3/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/_logging.py:docstring of gmxapi._logging:6: WARNING: 'any' reference target not found: sys.stderr [ref.any] -/build/reproducible-path/gromacs-2025.3/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/_logging.py:docstring of gmxapi._logging:6: WARNING: 'any' reference target not found: logging [ref.any] -/build/reproducible-path/gromacs-2025.3/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/_logging.py:docstring of gmxapi._logging:6: WARNING: 'any' reference target not found: logging.basicConfig [ref.any] -/build/reproducible-path/gromacs-2025.3/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/_logging.py:docstring of gmxapi._logging:13: WARNING: 'any' reference target not found: logging.StreamHandler [ref.any] -/build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/gmxapi/userguide/usage.rst:131: WARNING: 'any' reference target not found: os.environ [ref.any] -/build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/release-notes/2022/2022.1.rst:181: WARNING: 'any' reference target not found: subprocess.run [ref.any] -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -[100%] Built target webpage-sphinx /usr/bin/make -f docs/CMakeFiles/webpage.dir/build.make docs/CMakeFiles/webpage.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/docs /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/docs /build/reproducible-path/gromacs-2025.3/build/documentation/docs/CMakeFiles/webpage.dir/DependInfo.cmake "--color=" @@ -383254,7 +383373,7 @@ dh_testroot dh_prep dh_installdirs -/usr/bin/make -j42 -C build/mpi install DESTDIR=/build/reproducible-path/gromacs-2025.3/debian/tmp +/usr/bin/make -j40 -C build/mpi install DESTDIR=/build/reproducible-path/gromacs-2025.3/debian/tmp make[1]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/cmake -P /build/reproducible-path/gromacs-2025.3/build/mpi/CMakeFiles/VerifyGlobs.cmake /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.3 -B/build/reproducible-path/gromacs-2025.3/build/mpi --check-build-system CMakeFiles/Makefile.cmake 0 @@ -383288,90 +383407,90 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/options /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/options /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.3-Debian_2025.3_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.3 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.3/build/mpi/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.3/build/mpi/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.3-1 -P /build/reproducible-path/gromacs-2025.3/cmake/gmxGenerateVersionInfoWithoutGit.cmake /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[3]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -[ 0%] Built target scanner +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 0%] Built target lmfit_objlib -[ 0%] Built target internal_rpc_xdr -[ 4%] Built target thread_mpi -[ 4%] Built target mdrun_objlib -[ 4%] Built target linearalgebra -[ 4%] Built target energyanalysis -[ 4%] Built target tng_io_obj -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +[ 0%] Built target lmfit_objlib +[ 0%] Built target internal_rpc_xdr +[ 0%] Built target scanner +[ 0%] Built target linearalgebra +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 2%] Built target gmx_objlib +[ 4%] Built target options +[ 6%] Built target thread_mpi make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/pulling /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/pulling /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 8%] Built target colvars_objlib +[ 8%] Built target tng_io_obj +[ 8%] Built target energyanalysis +[ 8%] Built target mdrun_objlib [ 8%] Built target release-version-info -[ 10%] Built target gmx_objlib -[ 13%] Built target options +[ 13%] Built target colvars_objlib make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' @@ -383441,17 +383560,17 @@ /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib/samples /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib/samples /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[3]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. @@ -383459,17 +383578,15 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[100%] Built target methane-water-integration [100%] Built target argon-forces-integration [100%] Built target gmxapi_extension_resources /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/depend /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/DependInfo.cmake "--color=" +[100%] Built target methane-water-integration make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -/usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' @@ -383477,18 +383594,20 @@ make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' [100%] Built target gmxapi_extension_ensemblepotential make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +/usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -make[3]: Nothing to be done for 'python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build'. +make[3]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -make[3]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build'. +make[3]: Nothing to be done for 'python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' [100%] Built target gmxapi_extension_test -[100%] Built target _gmxapi /usr/bin/make -f python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/build.make python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/python_packaging/sample_restraint/src/pythonmodule /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/src/pythonmodule /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/DependInfo.cmake "--color=" +[100%] Built target _gmxapi make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/build.make python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' @@ -383507,452 +383626,452 @@ -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/README.tutor -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/README_FreeEnergyModifications.txt -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/flexspc.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5pe.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ethanol.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomname2type.n2t --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/1propanol.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp --- Installing: 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/build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.rtp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.arn --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.hdb --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnonbonded.itp -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.r2b --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/ions.itp -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/tips3p.itp -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.arn -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.c.tdb +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/ions.itp -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip5p.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/tip5p.gro --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/phbres.dat --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/surface.dat +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/cmap.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.arn +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ha-shift.dat +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/export.dlg +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/dgsolv.dat +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/sfactor.dat +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/specbond.dat +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/residuetypes.dat +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/table6-9.xvg -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/table6-12.xvg --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ffoplsaa-n.tst +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ffG53a5.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/elements.dat +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/edissoc.dat +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.arn +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/urea.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.r2b +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.r2b +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.arn +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/tip5p.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.arn +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/phbres.dat +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/atommass.dat -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/residues.dtd --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ffG43a2.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ff_dum.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/popc.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tmcl.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ff_dum.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.r2b --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.hdb --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.rtp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.arn --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/urea.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4pew.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/tip5p.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/cb-shift.dat --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ff_dum.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/export.dlg --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ff_dum.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.r2b --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.arn --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.rtp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.arn --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.r2b --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/urea.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip5p.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/random.dat -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/electroneg.dat --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ca-shift.dat --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/refi_aa.dat +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ffG43a1.itp -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ss.map --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/table6-8.xvg --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/edissoc.dat --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ffG45a3.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ffoplsaa.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ff_dum.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/defselection.dat +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/vdwradii.dat +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/cb-shift.dat -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/vdw-msms.dat --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.hdb --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.r2b --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/random.dat +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/methanol.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomname2type.n2t +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ethanol.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/1propanol.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5p.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5pe.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ffG53a6.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.arn +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/urea.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.r2b +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4pew.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/tip5p.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/xlateat.dat +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ions.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/electroneg.dat +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ffoplsaa.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/flexspce.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/residues.xml +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.arn -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.rtp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.arn --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/urea.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.r2b -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip5p.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/tip4p.gro +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/bonds.dlg +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ffoplsaa-n.tst +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/surface.dat +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ff_dum.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tmcl.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/popc.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/refi_aa.dat +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.arn +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/urea.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.r2b +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.r2b +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.arn +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip5p.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/README -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.hdb --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.arn +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.arn +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/urea.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.r2b +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.r2b +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.arn --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.arn --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.r2b +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.arn +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/urea.itp -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip5p.itp -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.arn -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip5p.itp --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/flexspc.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ff_dum.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/spc.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ff_dum.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/co-shift.dat --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/spc216.gro --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/flexspce.itp --- 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+-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99.ff/tip5p.itp -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.arn -- Installing: 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/build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ffG43a2.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/flexwat-ferguson.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ffG45a3.itp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ca-shift.dat -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/bin/GMXRC -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/bin/GMXRC.bash -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/bin/GMXRC.zsh @@ -383967,55 +384086,55 @@ -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config-version.cmake -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config.cmake -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/system.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/gmxapicompat.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/context.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/exceptions.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/md.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/mpi +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/mpi/gmxapi_mpi.h -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/session -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/session/resources.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/gromacsfwd.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/md.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/status.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/system.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/exceptions.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/context.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/session.h -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/md --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/md/mdsignals.h -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/md/mdmodule.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/md/mdsignals.h +-- Installing: 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/build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/exception.h -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/particletype.h -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/tpr.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/box.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/topology.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/molecules.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/vector.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/kerneloptions.h -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/listed_forces +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/listed_forces/bondtypes.h -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/listed_forces/calculator.h -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/listed_forces/definitions.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/listed_forces/bondtypes.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/molecules.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/basicdefinitions.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/exception.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/particlesequencer.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/box.h -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/nblib.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/util +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/util/traits.hpp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/util/util.hpp +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/util/setup.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/integrator.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/vector.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/topology.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/simulationstate.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/interactions.h -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/mdrun/simulationinputhandle.h -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/lib/x86_64-linux-gnu/libgromacs_mpi.so.10.0.0 -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/lib/x86_64-linux-gnu/libgromacs_mpi.so.10 @@ -384031,110 +384150,110 @@ -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/bin/gmx-completion.bash -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/bin/gmx-completion-gmx_mpi.bash -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-distance.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-dielectric.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-pme_error.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-scattering.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-spatial.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-hydorder.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-clustsize.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-wham.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-tcaf.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-sham.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-wheel.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-spol.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-dipoles.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-rmsf.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-genrestr.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-dyecoupl.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-rama.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-sorient.1 -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-densmap.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-report-methods.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-sans-legacy.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-velacc.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-freevolume.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-enemat.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-hbond.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-make_edi.1 -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-make_ndx.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-help.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-mdmat.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-sigeps.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-vanhove.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-disre.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-trajectory.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-hbond-legacy.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-solvate.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-chi.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-rama.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-current.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-genconf.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-h2order.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-densorder.1 -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-rdf.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-nmtraj.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-helix.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-potential.1 -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-trjorder.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-covar.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-tcaf.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-x2top.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-confrms.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-awh.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-densorder.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-lie.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-mk_angndx.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-clustsize.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-genconf.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-filter.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-rmsf.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-dipoles.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-analyze.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-enemat.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-check.1 -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-bar.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-pairdist.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-order.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-velacc.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-rms.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-anaeig.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-confrms.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-nmr.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-saltbr.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-helix.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-spatial.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-mdrun.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-pdb2gmx.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-editconf.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-hbond.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-current.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-nmeig.1 -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-traj.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-tune_pme.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-angle.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-sigeps.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-dssp.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-grompp.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-pme_error.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-rotmat.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-trjcat.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-energy.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-solvate.1 -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-sasa.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-gyrate.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-nmeig.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-nmens.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-gyrate-legacy.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-analyze.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-xpm2ps.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-wham.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-saltbr.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-vanhove.1 -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-msd.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-nonbonded-benchmark.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-mdmat.1 -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-dump.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-dos.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-gangle.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-saxs-legacy.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-eneconv.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-report-methods.1 -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-polystat.1 -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-bundle.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-h2order.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-energy.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-dos.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-nonbonded-benchmark.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-order.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-dyecoupl.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-mindist.1 -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-select.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-eneconv.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-pdb2gmx.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-extract-cluster.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-trjconv.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-mdrun.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-editconf.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-nmens.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-help.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-gyrate-legacy.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-trajectory.1 -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-helixorient.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-gangle.1 -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-genion.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-saxs-legacy.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-trjcat.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-rms.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-spol.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-rotacf.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-hydorder.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-dssp.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-rotmat.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-convert-tpr.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-check.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-anaeig.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-grompp.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-x2top.1 +-- Installing: 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Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-filter.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-make_edi.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-freevolume.1 -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-cluster.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-principal.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-genrestr.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-pairdist.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-wheel.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-scattering.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-hbond-legacy.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-awh.1 +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-rotacf.1 -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-insert-molecules.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-angle.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-nmr.1 --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-sorient.1 make[1]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -/usr/bin/make -j42 -C build/mpi-dp install DESTDIR=/build/reproducible-path/gromacs-2025.3/debian/tmp +/usr/bin/make -j40 -C build/mpi-dp install DESTDIR=/build/reproducible-path/gromacs-2025.3/debian/tmp make[1]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.3 -B/build/reproducible-path/gromacs-2025.3/build/mpi-dp --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.3/build/mpi-dp/CMakeFiles /build/reproducible-path/gromacs-2025.3/build/mpi-dp//CMakeFiles/progress.marks @@ -384144,125 +384263,125 @@ /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/selection /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/selection /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/options /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/options /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/options /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/options /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs 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'/build/reproducible-path/gromacs-2025.3/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.3 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.3-Debian_2025.3_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.3 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.3/build/mpi-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.3/build/mpi-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.3-1 -P /build/reproducible-path/gromacs-2025.3/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +[ 0%] Built target release-version-info make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. +make[3]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -make[3]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. +make[3]: Nothing to be done for 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make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. +make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' make[3]: Nothing to be done for 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'/build/reproducible-path/gromacs-2025.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/pulling /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -[ 0%] Built target options -[ 0%] Built target release-version-info make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +make[3]: Leaving directory 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/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" -[ 4%] Built target colvars_objlib make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' @@ -384295,8 +384414,6 @@ cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' @@ -384305,11 +384422,13 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' make[3]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' +[ 95%] Built target gmx +[ 97%] Built target gmxapi +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' make[3]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -[ 95%] Built target gmx -[ 97%] Built target gmxapi [100%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend @@ -384318,8 +384437,8 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib/samples /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/nblib/samples /build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. @@ -384341,452 +384460,452 @@ -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/README.tutor -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/README_FreeEnergyModifications.txt -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/flexspc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd --- Up-to-date: 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/build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber03.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber03.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber03.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber03.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber03.ff/urea.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber03.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber03.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber03.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber03.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber03.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber03.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/flexwat-ferguson.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/nsfactor.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/sw.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/table6-10.xvg --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/residues.xml --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/tips3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnanonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/cmap.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/tips3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/tip5p.gro --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/phbres.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/surface.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/cmap.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ha-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/export.dlg +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/dgsolv.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/sfactor.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/specbond.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/residuetypes.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/table6-9.xvg -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/table6-12.xvg --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ffoplsaa-n.tst +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ffG53a5.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/elements.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/edissoc.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/phbres.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/atommass.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/residues.dtd --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ffG43a2.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/popc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tmcl.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ffG43a1.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ss.map +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/defselection.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/vdwradii.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/cb-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/vdw-msms.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/random.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/methanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomname2type.n2t +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ethanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/1propanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5pe.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ffG53a6.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/urea.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/cb-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/export.dlg --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/random.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/electroneg.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/xlateat.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ca-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/refi_aa.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ss.map --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/table6-8.xvg --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/edissoc.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ffG45a3.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/electroneg.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ffoplsaa.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/vdw-msms.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/flexspce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/residues.xml -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/urea.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/tip4p.gro +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/bonds.dlg +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ffoplsaa-n.tst +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/surface.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tmcl.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/popc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/refi_aa.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/README -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/urea.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/flexspc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/co-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/spc216.gro --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/flexspce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spc.itp --- Up-to-date: 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Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/sw.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ffG53a5.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/specbond.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/atom_nom.tbl --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ffG53a6.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/dgsolv.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/atommass.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/residuetypes.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/README --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/xlateat.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/elements.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/table6-9.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ffG43a2.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/flexwat-ferguson.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ffG45a3.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ca-shift.dat -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/bin/GMXRC -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/bin/GMXRC.bash -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/bin/GMXRC.zsh @@ -384801,55 +384920,55 @@ -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config-version.cmake -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config.cmake -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/system.h --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/gmxapicompat.h --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/context.h --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/exceptions.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/md.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/mpi +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/mpi/gmxapi_mpi.h -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/session -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/session/resources.h --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/gromacsfwd.h --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/md.h --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/status.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/system.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/exceptions.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/context.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/session.h -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/md --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/md/mdsignals.h -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/md/mdmodule.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/md/mdsignals.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/gmxapi.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/gmxapicompat.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/status.h -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/compat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/compat/mdparams.h -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/compat/tpr.h --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/session.h --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/mpi --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/mpi/gmxapi_mpi.h --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/gmxapi.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/compat/mdparams.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/gromacsfwd.h -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/version.h -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/mpi/resourceassignment.h -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0.1.0 -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0 -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/kerneloptions.h --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/util --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/util/setup.h --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/util/util.hpp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/util/traits.hpp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/integrator.h --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/basicdefinitions.h --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/simulationstate.h --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/interactions.h --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/particlesequencer.h --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/exception.h -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/particletype.h -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/tpr.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/box.h --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/topology.h --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/molecules.h --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/vector.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/kerneloptions.h -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/listed_forces +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/listed_forces/bondtypes.h -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/listed_forces/calculator.h -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/listed_forces/definitions.h --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/listed_forces/bondtypes.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/molecules.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/basicdefinitions.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/exception.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/particlesequencer.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/box.h -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/nblib.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/util +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/util/traits.hpp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/util/util.hpp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/util/setup.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/integrator.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/vector.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/topology.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/simulationstate.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/interactions.h -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/mdrun/simulationinputhandle.h -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/lib/x86_64-linux-gnu/libgromacs_mpi_d.so.10.0.0 -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/lib/x86_64-linux-gnu/libgromacs_mpi_d.so.10 @@ -384865,116 +384984,118 @@ -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/bin/gmx-completion.bash -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/bin/gmx-completion-gmx_mpi_d.bash -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-distance.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-dielectric.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-pme_error.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-scattering.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-spatial.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-hydorder.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-clustsize.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-wham.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-tcaf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-sham.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-wheel.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-spol.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-dipoles.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-rmsf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-genrestr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-dyecoupl.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-rama.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-sorient.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-densmap.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-report-methods.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-sans-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-velacc.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-freevolume.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-enemat.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-hbond.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-make_edi.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-make_ndx.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-help.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-mdmat.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-sigeps.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-vanhove.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-disre.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-trajectory.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-hbond-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-solvate.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-chi.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-rama.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-current.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-genconf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-h2order.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-densorder.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-rdf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-nmtraj.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-helix.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-potential.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-trjorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-covar.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-tcaf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-x2top.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-confrms.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-awh.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-densorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-lie.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-mk_angndx.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-clustsize.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-genconf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-filter.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-rmsf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-dipoles.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-analyze.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-enemat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-check.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-bar.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-pairdist.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-order.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-velacc.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-rms.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-anaeig.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-confrms.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-nmr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-saltbr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-helix.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-spatial.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-mdrun.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-pdb2gmx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-editconf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-hbond.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-current.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-nmeig.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-traj.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-tune_pme.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-angle.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-sigeps.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-dssp.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-grompp.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-pme_error.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-rotmat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-trjcat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-energy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-solvate.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-sasa.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-gyrate.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-nmeig.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-nmens.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-gyrate-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-analyze.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-xpm2ps.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-wham.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-saltbr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-vanhove.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-msd.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-nonbonded-benchmark.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-mdmat.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-dump.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-dos.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-gangle.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-saxs-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-eneconv.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-report-methods.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-polystat.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-bundle.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-h2order.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-energy.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-dos.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-nonbonded-benchmark.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-order.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-dyecoupl.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-mindist.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-select.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-eneconv.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-pdb2gmx.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-extract-cluster.1 --- Up-to-date: 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Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -/usr/bin/make -j42 -C build/basic install DESTDIR=/build/reproducible-path/gromacs-2025.3/debian/tmp +/usr/bin/make -j40 -C build/basic install DESTDIR=/build/reproducible-path/gromacs-2025.3/debian/tmp make[1]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.3 -B/build/reproducible-path/gromacs-2025.3/build/basic --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.3/build/basic/CMakeFiles /build/reproducible-path/gromacs-2025.3/build/basic//CMakeFiles/progress.marks /usr/bin/make -f CMakeFiles/Makefile2 all make[2]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' +cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/selection /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/selection /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend @@ -384983,104 +385104,102 @@ cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix 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/usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.3/build/basic/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs 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/build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +cd 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'/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs 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-f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -cd /build/reproducible-path/gromacs-2025.3 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.3-Debian_2025.3_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.3 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.3/build/basic/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.3/build/basic/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.3-1 -P /build/reproducible-path/gromacs-2025.3/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -make[3]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' +cd /build/reproducible-path/gromacs-2025.3 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.3-Debian_2025.3_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.3 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.3/build/basic/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.3/build/basic/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.3-1 -P /build/reproducible-path/gromacs-2025.3/cmake/gmxGenerateVersionInfoWithoutGit.cmake /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. +make[3]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' +make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' +make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -[ 0%] Built target lmfit_objlib -[ 0%] Built target internal_rpc_xdr make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +[ 0%] Built target lmfit_objlib +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build [ 0%] Built target scanner -[ 2%] Built target tng_io_obj -[ 2%] Built target linearalgebra -[ 2%] Built target energyanalysis -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -[ 2%] Built target mdrun_objlib -[ 6%] Built target thread_mpi -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/pulling /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/pulling /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +[ 0%] Built target linearalgebra +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +[ 4%] Built target thread_mpi +[ 4%] Built target mdrun_objlib +[ 4%] Built target internal_rpc_xdr +[ 6%] Built target tng_io_obj [ 6%] Built target options +[ 6%] Built target energyanalysis make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' +cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/pulling /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/pulling /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" [ 6%] Built target release-version-info +[ 10%] Built target colvars_objlib make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build -[ 10%] Built target colvars_objlib make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' make[3]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' @@ -385098,17 +385217,17 @@ make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build -[ 12%] Built target taskassignment make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' make[3]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 14%] Built target modularsimulator -/usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend +[ 12%] Built target taskassignment make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +[ 14%] Built target modularsimulator +/usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend [ 14%] Built target gmx_objlib make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/CMakeFiles/libgromacs.dir/DependInfo.cmake "--color=" @@ -385131,27 +385250,15 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -/usr/bin/make -f share/template/CMakeFiles/template.dir/build.make share/template/CMakeFiles/template.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -make[3]: Nothing to be done for 'share/template/CMakeFiles/template.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' make[3]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' make[3]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 93%] Built target gmx -[ 93%] Built target template [ 95%] Built target gmxapi [ 97%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend @@ -385162,16 +385269,28 @@ cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib/samples /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/samples /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build +/usr/bin/make -f share/template/CMakeFiles/template.dir/build.make share/template/CMakeFiles/template.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' +make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. +make[3]: Nothing to be done for 'share/template/CMakeFiles/template.dir/build'. +/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' +make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +[ 97%] Built target gmx +[ 97%] Built target argon-forces-integration +[ 97%] Built target template [100%] Built target methane-water-integration -[100%] Built target argon-forces-integration make[2]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.3/build/basic/CMakeFiles 0 /usr/bin/make -f CMakeFiles/Makefile2 preinstall @@ -385189,452 +385308,452 @@ -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/README.tutor -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/README_FreeEnergyModifications.txt -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/flexspc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5pe.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ethanol.itp --- Up-to-date: 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/build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/tips3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/tip5p.gro --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/phbres.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/surface.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/cmap.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ha-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/export.dlg +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/dgsolv.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/sfactor.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/specbond.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/residuetypes.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/table6-9.xvg -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/table6-12.xvg --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ffoplsaa-n.tst +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ffG53a5.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/elements.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/edissoc.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/phbres.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/atommass.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/residues.dtd --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ffG43a2.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/popc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tmcl.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ffG43a1.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ss.map +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/defselection.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/vdwradii.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/cb-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/vdw-msms.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/random.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/methanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomname2type.n2t +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ethanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/1propanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5pe.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ffG53a6.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/urea.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/cb-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/export.dlg --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/random.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/electroneg.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/xlateat.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ca-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/refi_aa.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ss.map --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/table6-8.xvg --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/edissoc.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ffG45a3.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/electroneg.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ffoplsaa.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/vdw-msms.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/flexspce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/residues.xml -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/urea.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/tip4p.gro +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/bonds.dlg +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ffoplsaa-n.tst +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/surface.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tmcl.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/popc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/refi_aa.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/README -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/urea.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/flexspc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/co-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/spc216.gro --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/flexspce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/defselection.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ffG43a1.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/vdwradii.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/sfactor.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99.ff/urea.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/sw.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ffG53a5.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/specbond.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/atom_nom.tbl --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ffG53a6.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/dgsolv.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/atommass.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/residuetypes.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/README --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/xlateat.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/elements.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/table6-9.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ffG43a2.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/flexwat-ferguson.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ffG45a3.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ca-shift.dat -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/bin/GMXRC -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/bin/GMXRC.bash -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/bin/GMXRC.zsh @@ -385642,100 +385761,100 @@ -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/bin/demux.pl -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/bin/xplor2gmx.pl -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/mdtypes --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/mdtypes/inputrec.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/mdtypes/md_enums.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/selection +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/selection/selectionenums.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/selection/selectionoptionbehavior.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/selection/selection.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/selection/nbsearch.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/selection/indexutil.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/selection/position.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/selection/selectioncollection.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/selection/selectionoptionmanager.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/selection/selectionoption.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/trajectory +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/trajectory/trajectoryframe.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/restraint +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/restraint/restraintpotential.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/fileio +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/fileio/confio.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/fileio/filetypes.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/fileio/trxio.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/fileio/pdbio.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/fileio/oenv.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/fileio/tpxio.h -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/topology --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/topology/atoms.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/topology/atomprop.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/topology/symtab.h -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/topology/forcefieldparameters.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/topology/ifunc.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/topology/block.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/topology/index.h -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/topology/idef.h -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/topology/topology_enums.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/topology/index.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/topology/atomprop.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/topology/symtab.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/topology/block.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/topology/ifunc.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/topology/atoms.h -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/topology/topology.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/pbcutil --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/pbcutil/pbc.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/fileio --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/fileio/oenv.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/fileio/confio.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/fileio/tpxio.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/fileio/pdbio.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/fileio/trxio.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/fileio/filetypes.h -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/utility +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/utility/gmxassert.h -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/utility/flags.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/utility/fileptr.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/utility/basedefinitions.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/utility/pleasecite.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/utility/listoflists.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/utility/exceptions.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/utility/classhelpers.h -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/utility/stringutil.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/utility/real.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/utility/futil.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/utility/smalloc.h -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/utility/range.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/utility/current_function.h -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/utility/unique_cptr.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/utility/programcontext.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/utility/exceptions.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/utility/smalloc.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/utility/listoflists.h -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/utility/enumerationhelpers.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/utility/gmxassert.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/utility/pleasecite.h -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/utility/arrayref.h -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/utility/baseversion.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/utility/classhelpers.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/utility/real.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/utility/futil.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/math --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/math/vec.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/math/vectypes.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/math/utilities.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/math/do_fit.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/math/units.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/math/functions.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/selection --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/selection/indexutil.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/selection/selectioncollection.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/selection/selectionoption.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/selection/selectionoptionbehavior.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/selection/nbsearch.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/selection/selectionoptionmanager.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/selection/selectionenums.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/selection/selection.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/selection/position.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/utility/basedefinitions.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/utility/fileptr.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/utility/current_function.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/utility/programcontext.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/mdtypes +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/mdtypes/md_enums.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/mdtypes/inputrec.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/trajectoryanalysis +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/trajectoryanalysis/analysissettings.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/trajectoryanalysis/topologyinformation.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/trajectoryanalysis/cmdlinerunner.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/trajectoryanalysis/analysismodule.h -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/options --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/options/ioptionsbehavior.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/options/optionflags.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/options/timeunitmanager.h -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/options/options.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/options/filenameoptionmanager.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/options/ioptionscontainer.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/options/filenameoption.h -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/options/basicoptions.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/options/optionflags.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/options/ivaluestore.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/options/abstractoption.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/options/filenameoption.h -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/options/optionfiletype.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/options/timeunitmanager.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/options/abstractoption.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/options/ioptionsbehavior.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/options/ioptionscontainer.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/options/filenameoptionmanager.h -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/options/ioptionscontainerwithsections.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/options/ivaluestore.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/pbcutil +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/pbcutil/pbc.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/math +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/math/do_fit.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/math/vectypes.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/math/utilities.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/math/functions.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/math/vec.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/math/units.h -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/analysisdata --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/analysisdata/arraydata.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/analysisdata/abstractdata.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/analysisdata/analysisdata.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/analysisdata/dataframe.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/analysisdata/datamodule.h -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/analysisdata/modules -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/analysisdata/modules/average.h -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/analysisdata/modules/histogram.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/analysisdata/modules/displacement.h -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/analysisdata/modules/lifetime.h -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/analysisdata/modules/plot.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/trajectory --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/trajectory/trajectoryframe.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/trajectoryanalysis --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/trajectoryanalysis/cmdlinerunner.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/trajectoryanalysis/analysismodule.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/trajectoryanalysis/topologyinformation.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/trajectoryanalysis/analysissettings.h --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/restraint --- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/restraint/restraintpotential.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/analysisdata/modules/displacement.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/analysisdata/arraydata.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/analysisdata/analysisdata.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/analysisdata/abstractdata.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/analysisdata/datamodule.h +-- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/analysisdata/dataframe.h -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/version.h -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/libgromacs_export.h -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/lib/x86_64-linux-gnu/libgmxapi.so.0.4.0 @@ -385746,55 +385865,55 @@ -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config-version.cmake -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config.cmake -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/system.h --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/gmxapicompat.h --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/context.h --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/exceptions.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/md.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/mpi +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/mpi/gmxapi_mpi.h -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/session -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/session/resources.h --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/gromacsfwd.h --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/md.h --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/status.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/system.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/exceptions.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/context.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/session.h -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/md --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/md/mdsignals.h -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/md/mdmodule.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/md/mdsignals.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/gmxapi.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/gmxapicompat.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/status.h -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/compat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/compat/mdparams.h -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/compat/tpr.h --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/session.h --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/mpi --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/mpi/gmxapi_mpi.h --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/gmxapi.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/compat/mdparams.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/gromacsfwd.h -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/version.h -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/mpi/resourceassignment.h -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0.1.0 -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0 -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/kerneloptions.h --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/util --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/util/setup.h --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/util/util.hpp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/util/traits.hpp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/integrator.h --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/basicdefinitions.h --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/simulationstate.h --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/interactions.h --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/particlesequencer.h --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/exception.h -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/particletype.h -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/tpr.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/box.h --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/topology.h --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/molecules.h --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/vector.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/kerneloptions.h -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/listed_forces +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/listed_forces/bondtypes.h -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/listed_forces/calculator.h -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/listed_forces/definitions.h --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/listed_forces/bondtypes.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/molecules.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/basicdefinitions.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/exception.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/particlesequencer.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/box.h -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/nblib.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/util +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/util/traits.hpp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/util/util.hpp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/util/setup.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/integrator.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/vector.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/topology.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/simulationstate.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/interactions.h -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/external/boost/stl_interfaces/fwd.hpp -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/external/boost/stl_interfaces/iterator_interface.hpp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/mdrun/simulationinputhandle.h @@ -385812,110 +385931,110 @@ -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/bin/gmx-completion.bash -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/bin/gmx-completion-gmx.bash -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-distance.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-dielectric.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-pme_error.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-scattering.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-spatial.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-hydorder.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-clustsize.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-wham.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-tcaf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-sham.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-wheel.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-spol.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-dipoles.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-rmsf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-genrestr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-dyecoupl.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-rama.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-sorient.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-densmap.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-report-methods.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-sans-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-velacc.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-freevolume.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-enemat.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-hbond.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-make_edi.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-make_ndx.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-help.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-mdmat.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-sigeps.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-vanhove.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-disre.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-trajectory.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-hbond-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-solvate.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-chi.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-rama.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-current.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-genconf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-h2order.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-densorder.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-rdf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-nmtraj.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-helix.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-potential.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-trjorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-covar.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-tcaf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-x2top.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-confrms.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-awh.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-densorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-lie.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-mk_angndx.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-clustsize.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-genconf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-filter.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-rmsf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-dipoles.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-analyze.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-enemat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-check.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-bar.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-pairdist.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-order.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-velacc.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-rms.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-anaeig.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-confrms.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-nmr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-saltbr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-helix.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-spatial.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-mdrun.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-pdb2gmx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-editconf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-hbond.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-current.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-nmeig.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-traj.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-tune_pme.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-angle.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-sigeps.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-dssp.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-grompp.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-pme_error.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-rotmat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-trjcat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-energy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-solvate.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-sasa.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-gyrate.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-nmeig.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-nmens.1 --- Up-to-date: 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/build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-trjconv.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-mdrun.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-editconf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-nmens.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-help.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-gyrate-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-trajectory.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-helixorient.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-gangle.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-genion.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-saxs-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-trjcat.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-rms.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-spol.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-rotacf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-hydorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-dssp.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-rotmat.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-convert-tpr.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-check.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-anaeig.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-grompp.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-x2top.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-principal.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-density.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-sham.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-tune_pme.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-gyrate.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-lie.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-sans-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-xpm2ps.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-trjconv.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-convert-tpr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-extract-cluster.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-disre.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-chi.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-nmtraj.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-potential.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-covar.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-distance.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-mk_angndx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-mindist.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-dielectric.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-filter.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-make_edi.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-freevolume.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-cluster.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-principal.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-genrestr.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-pairdist.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-wheel.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-scattering.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-hbond-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-awh.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-rotacf.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-insert-molecules.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-angle.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-nmr.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-sorient.1 make[1]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -/usr/bin/make -j42 -C build/basic-dp install DESTDIR=/build/reproducible-path/gromacs-2025.3/debian/tmp +/usr/bin/make -j40 -C build/basic-dp install DESTDIR=/build/reproducible-path/gromacs-2025.3/debian/tmp make[1]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.3 -B/build/reproducible-path/gromacs-2025.3/build/basic-dp --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.3/build/basic-dp/CMakeFiles /build/reproducible-path/gromacs-2025.3/build/basic-dp//CMakeFiles/progress.marks @@ -385926,15 +386045,15 @@ /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/selection /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/selection /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' @@ -385959,84 +386078,84 @@ cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.3-Debian_2025.3_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.3 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.3/build/basic-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.3/build/basic-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.3-1 -P /build/reproducible-path/gromacs-2025.3/cmake/gmxGenerateVersionInfoWithoutGit.cmake +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.3-Debian_2025.3_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.3 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.3/build/basic-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.3/build/basic-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.3-1 -P /build/reproducible-path/gromacs-2025.3/cmake/gmxGenerateVersionInfoWithoutGit.cmake -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' make[3]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. make[3]: Leaving directory 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make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[3]: Leaving directory 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src/gromacs/CMakeFiles/colvars_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 0%] Built target linearalgebra make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -[ 0%] Built target internal_rpc_xdr -[ 0%] Built target lmfit_objlib -[ 0%] Built target scanner -[ 2%] Built target tng_io_obj -[ 2%] Built target energyanalysis -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 2%] Built target mdrun_objlib -[ 2%] Built target linearalgebra /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -[ 4%] Built target options -[ 4%] Built target gmx_objlib -[ 6%] Built target thread_mpi +[ 0%] Built target scanner +[ 0%] Built target internal_rpc_xdr +[ 0%] Built target mdrun_objlib make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/pulling /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +[ 2%] Built target tng_io_obj +[ 2%] Built target lmfit_objlib +[ 2%] Built target energyanalysis +[ 6%] Built target release-version-info +[ 8%] Built target thread_mpi make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 8%] Built target release-version-info -[ 12%] Built target colvars_objlib +[ 8%] Built target gmx_objlib +[ 8%] Built target options make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 12%] Built target colvars_objlib [ 14%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend @@ -386075,11 +386194,6 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build @@ -386090,7 +386204,6 @@ make[3]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' [ 97%] Built target gmxapi -[ 97%] Built target gmx [100%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend @@ -386105,11 +386218,17 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[100%] Built target methane-water-integration +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' [100%] Built target argon-forces-integration +[100%] Built target gmx +[100%] Built target methane-water-integration make[2]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.3/build/basic-dp/CMakeFiles 0 /usr/bin/make -f CMakeFiles/Makefile2 preinstall @@ -386122,452 +386241,452 @@ -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/README.tutor -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/README_FreeEnergyModifications.txt -- Up-to-date: 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/build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber03.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber03.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber03.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber03.ff/urea.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber03.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber03.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber03.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber03.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber03.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber03.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/flexwat-ferguson.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/nsfactor.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/sw.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/table6-10.xvg --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/residues.xml --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/tips3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnanonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/cmap.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/tips3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/tip5p.gro --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/phbres.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/surface.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/cmap.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ha-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/export.dlg +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/dgsolv.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/sfactor.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/specbond.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/residuetypes.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/table6-9.xvg -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/table6-12.xvg --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ffoplsaa-n.tst +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ffG53a5.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/elements.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/edissoc.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/phbres.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/atommass.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/residues.dtd --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ffG43a2.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/popc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tmcl.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ffG43a1.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ss.map +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/defselection.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/vdwradii.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/cb-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/vdw-msms.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/random.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/methanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomname2type.n2t +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ethanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/1propanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5pe.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ffG53a6.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/urea.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber94.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/cb-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/export.dlg --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/random.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/electroneg.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/xlateat.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ca-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/refi_aa.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ss.map --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/table6-8.xvg --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/edissoc.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ffG45a3.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/electroneg.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ffoplsaa.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/vdw-msms.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/flexspce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/residues.xml -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/urea.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/tip4p.gro +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/bonds.dlg +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ffoplsaa-n.tst +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/surface.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tmcl.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/popc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/refi_aa.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/README -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/urea.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/flexspc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/co-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/spc216.gro --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/flexspce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp --- Up-to-date: 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Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ffG53a5.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/specbond.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/atom_nom.tbl --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ffG53a6.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/dgsolv.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/atommass.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/residuetypes.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/README --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/xlateat.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/elements.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/table6-9.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ffG43a2.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/flexwat-ferguson.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ffG45a3.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/gromacs/top/ca-shift.dat -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/bin/GMXRC -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/bin/GMXRC.bash -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/bin/GMXRC.zsh @@ -386582,55 +386701,55 @@ -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config-version.cmake -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config.cmake -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/system.h --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/gmxapicompat.h --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/context.h --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/exceptions.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/md.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/mpi +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/mpi/gmxapi_mpi.h -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/session -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/session/resources.h --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/gromacsfwd.h --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/md.h --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/status.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/system.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/exceptions.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/context.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/session.h -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/md --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/md/mdsignals.h -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/md/mdmodule.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/md/mdsignals.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/gmxapi.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/gmxapicompat.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/status.h -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/compat --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/compat/mdparams.h -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/compat/tpr.h --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/session.h --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/mpi --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/mpi/gmxapi_mpi.h --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/gmxapi.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/compat/mdparams.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/gromacsfwd.h -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/version.h -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gmxapi/mpi/resourceassignment.h -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0.1.0 -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0 -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/kerneloptions.h --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/util --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/util/setup.h --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/util/util.hpp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/util/traits.hpp --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/integrator.h --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/basicdefinitions.h --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/simulationstate.h --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/interactions.h --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/particlesequencer.h --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/exception.h -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/particletype.h -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/tpr.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/box.h --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/topology.h --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/molecules.h --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/vector.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/kerneloptions.h -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/listed_forces +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/listed_forces/bondtypes.h -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/listed_forces/calculator.h -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/listed_forces/definitions.h --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/listed_forces/bondtypes.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/molecules.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/basicdefinitions.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/exception.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/particlesequencer.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/box.h -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/nblib.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/util +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/util/traits.hpp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/util/util.hpp +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/util/setup.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/integrator.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/vector.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/topology.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/simulationstate.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/nblib/interactions.h -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/include/gromacs/mdrun/simulationinputhandle.h -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/lib/x86_64-linux-gnu/libgromacs_d.so.10.0.0 -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/lib/x86_64-linux-gnu/libgromacs_d.so.10 @@ -386646,108 +386765,108 @@ -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/bin/gmx-completion.bash -- Installing: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/bin/gmx-completion-gmx_d.bash -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-distance.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-dielectric.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-pme_error.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-scattering.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-spatial.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-hydorder.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-clustsize.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-wham.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-tcaf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-sham.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-wheel.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-spol.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-dipoles.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-rmsf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-genrestr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-dyecoupl.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-rama.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-sorient.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-densmap.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-report-methods.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-sans-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-velacc.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-freevolume.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-enemat.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-hbond.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-make_edi.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-make_ndx.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-help.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-mdmat.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-sigeps.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-vanhove.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-disre.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-trajectory.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-hbond-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-solvate.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-chi.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-rama.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-current.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-genconf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-h2order.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-densorder.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-rdf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-nmtraj.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-helix.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-potential.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-trjorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-covar.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-tcaf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-x2top.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-confrms.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-awh.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-densorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-lie.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-mk_angndx.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-clustsize.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-genconf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-filter.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-rmsf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-dipoles.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-analyze.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-enemat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-check.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-bar.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-pairdist.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-order.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-velacc.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-rms.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-anaeig.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-confrms.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-nmr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-saltbr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-helix.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-spatial.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-mdrun.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-pdb2gmx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-editconf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-hbond.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-current.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-nmeig.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-traj.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-tune_pme.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-angle.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-sigeps.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-dssp.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-grompp.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-pme_error.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-rotmat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-trjcat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-energy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-solvate.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-sasa.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-gyrate.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-nmeig.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-nmens.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-gyrate-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-analyze.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-xpm2ps.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-wham.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-saltbr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-vanhove.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-msd.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-nonbonded-benchmark.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-mdmat.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-dump.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-dos.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-gangle.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-saxs-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-eneconv.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-report-methods.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-polystat.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-bundle.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-h2order.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-energy.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-dos.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-nonbonded-benchmark.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-order.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-dyecoupl.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-mindist.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-select.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-eneconv.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-pdb2gmx.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-extract-cluster.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-trjconv.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-mdrun.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-editconf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-nmens.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-help.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-gyrate-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-trajectory.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-helixorient.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-gangle.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-genion.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-saxs-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-trjcat.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-rms.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-spol.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-rotacf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-hydorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-dssp.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-rotmat.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-convert-tpr.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-check.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-anaeig.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-grompp.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-x2top.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-principal.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-density.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-sham.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-tune_pme.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-gyrate.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-lie.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-sans-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-xpm2ps.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-trjconv.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-convert-tpr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-extract-cluster.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-disre.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-chi.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-nmtraj.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-potential.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-covar.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-distance.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-mk_angndx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-mindist.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-dielectric.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-filter.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-make_edi.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-freevolume.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-cluster.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-principal.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-genrestr.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-pairdist.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-wheel.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-scattering.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-hbond-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-awh.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-rotacf.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-insert-molecules.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-angle.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-nmr.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/share/man/man1/gmx-sorient.1 make[1]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' chrpath -d /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/bin/gmx_mpi /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/bin/gmx_mpi_d chrpath -d /build/reproducible-path/gromacs-2025.3/debian/tmp/usr/lib/*/libgromacs_mpi*.so.* @@ -386775,9 +386894,9 @@ Now scanning "/build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc", found 24753 files. Now have 24753 files in total. Removed 0 files due to nonunique device and inode. -Total size is 413890792 bytes or 395 MiB -Removed 8200 files due to unique sizes from list. 16553 files left. -Now eliminating candidates based on first bytes: removed 3544 files from list. 13009 files left. +Total size is 413888658 bytes or 395 MiB +Removed 8202 files due to unique sizes from list. 16551 files left. +Now eliminating candidates based on first bytes: removed 3542 files from list. 13009 files left. Now eliminating candidates based on last bytes: removed 1801 files from list. 11208 files left. Now eliminating candidates based on sha1 checksum: removed 3643 files from list. 7565 files left. It seems like you have 7565 files that are not unique @@ -386786,8812 +386905,8812 @@ Now making symbolic links. creating Making 4404 links. symlinks -r -s -c /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/ -absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1anonymous__namespace_02msd_8cpp_03_1_1MsdMatcher__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1anonymous__namespace_02msd_8cpp_03_1_1MsdMatcher__coll__graph.svg -changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1anonymous__namespace_02msd_8cpp_03_1_1MsdMatcher__inherit__graph.svg -> classgmx_1_1test_1_1anonymous__namespace_02msd_8cpp_03_1_1MsdMatcher__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02cmdlinehelpmodule_8cpp_03_1_1ModuleHelpTopic__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02cmdlinehelpmodule_8cpp_03_1_1ModuleHelpTopic__coll__graph.svg -changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02cmdlinehelpmodule_8cpp_03_1_1ModuleHelpTopic__inherit__graph.svg -> classgmx_1_1anonymous__namespace_02cmdlinehelpmodule_8cpp_03_1_1ModuleHelpTopic__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TimeUnitBehavior__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TimeUnitBehavior__coll__graph.svg -changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TimeUnitBehavior__inherit__graph.svg -> classgmx_1_1TimeUnitBehavior__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1TestException__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1TestException__coll__graph.svg -changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1TestException__inherit__graph.svg -> classgmx_1_1test_1_1TestException__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OutputSelector__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OutputSelector__coll__graph.svg -changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OutputSelector__inherit__graph.svg -> classgmx_1_1OutputSelector__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02cmdlinehelpmodule_8cpp_03_1_1RootHelpTopic__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02cmdlinehelpmodule_8cpp_03_1_1RootHelpTopic__coll__graph.svg -changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02cmdlinehelpmodule_8cpp_03_1_1RootHelpTopic__inherit__graph.svg -> classgmx_1_1anonymous__namespace_02cmdlinehelpmodule_8cpp_03_1_1RootHelpTopic__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1ConfMatch__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1ConfMatch__coll__graph.svg -changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1ConfMatch__inherit__graph.svg -> classgmx_1_1test_1_1ConfMatch__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionOptionBehavior__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionOptionBehavior__coll__graph.svg -changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionOptionBehavior__inherit__graph.svg -> classgmx_1_1SelectionOptionBehavior__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FileNameOptionStorage__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FileNameOptionStorage__coll__graph.svg -changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FileNameOptionStorage__inherit__graph.svg -> classgmx_1_1FileNameOptionStorage__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataProxy__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataProxy__coll__graph.svg -changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataProxy__inherit__graph.svg -> classgmx_1_1AnalysisDataProxy__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02cmdlinehelpmodule_8cpp_03_1_1CommandsHelpTopic__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02cmdlinehelpmodule_8cpp_03_1_1CommandsHelpTopic__coll__graph.svg -changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02cmdlinehelpmodule_8cpp_03_1_1CommandsHelpTopic__inherit__graph.svg -> classgmx_1_1anonymous__namespace_02cmdlinehelpmodule_8cpp_03_1_1CommandsHelpTopic__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1XvgMatch__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1XvgMatch__coll__graph.svg -changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1XvgMatch__inherit__graph.svg -> classgmx_1_1test_1_1XvgMatch__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Gpu3dFft_1_1ImplOcl__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Gpu3dFft_1_1ImplOcl__coll__graph.svg -changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Gpu3dFft_1_1ImplOcl__inherit__graph.svg -> classgmx_1_1Gpu3dFft_1_1ImplOcl__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1anonymous__namespace_02extract__cluster_8cpp_03_1_1ExtractClusterModuleTest__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1anonymous__namespace_02extract__cluster_8cpp_03_1_1ExtractClusterModuleTest__coll__graph.svg -changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1anonymous__namespace_02extract__cluster_8cpp_03_1_1ExtractClusterModuleTest__inherit__graph.svg -> classgmx_1_1test_1_1anonymous__namespace_02extract__cluster_8cpp_03_1_1ExtractClusterModuleTest__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1VelocityScalingTemperatureCoupling__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1VelocityScalingTemperatureCoupling__coll__graph.svg -changed: 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/build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_1fe0162ed265ecffa5da2d1611f0653a_dep.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_1fe0162ed265ecffa5da2d1611f0653a_dep.svg -changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_1fe0162ed265ecffa5da2d1611f0653a_dep.svg -> ../html-full/dir_1fe0162ed265ecffa5da2d1611f0653a_dep.svg -absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/ihelptopic_8h__incl.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/ihelptopic_8h__incl.svg -changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/ihelptopic_8h__incl.svg -> ../html-full/ihelptopic_8h__incl.svg -absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/abstractdata_8h__incl.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/abstractdata_8h__incl.svg -changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/abstractdata_8h__incl.svg -> ../html-full/abstractdata_8h__incl.svg -absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000164_000169.xhtml -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000164_000169.xhtml -changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000164_000169.xhtml -> ../html-full/dir_000164_000169.xhtml -absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_536.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_989.svg -changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_536.svg -> ../html-full/inherit_graph_989.svg -absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1NbnxmPairlistCpuWork__coll__graph.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1NbnxmPairlistCpuWork__coll__graph.svg -changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1NbnxmPairlistCpuWork__coll__graph.svg -> ../html-full/structgmx_1_1NbnxmPairlistCpuWork__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000056_000052.xhtml -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000056_000052.xhtml +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000056_000052.xhtml -> ../html-full/dir_000056_000052.xhtml +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__module__selection.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/group__module__selection.svg +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__module__selection.svg -> ../html-full/group__module__selection.svg +absolute: 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/build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_00ac45d032b1acf2e2418c9365820491_dep.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_00ac45d032b1acf2e2418c9365820491_dep.svg +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_00ac45d032b1acf2e2418c9365820491_dep.svg -> ../html-full/dir_00ac45d032b1acf2e2418c9365820491_dep.svg +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1OpenClTraits_3_01cl__kernel_01_4__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1OpenClTraits_3_01cl__kernel_01_4__coll__graph.svg +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1OpenClTraits_3_01cl__kernel_01_4__inherit__graph.svg -> ../html-full/structgmx_1_1OpenClTraits_3_01cl__kernel_01_4__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1ExclusionBlock.xhtml -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1ExclusionBlock.xhtml +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1ExclusionBlock.xhtml -> ../html-full/structgmx_1_1ExclusionBlock.xhtml +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimulationSignal.xhtml -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimulationSignal.xhtml +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimulationSignal.xhtml -> ../html-full/classgmx_1_1SimulationSignal.xhtml +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_25.png -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_25.png +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_25.png -> ../html-full/form_25.png +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimdFIBool-members.xhtml -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimdFIBool-members.xhtml +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimdFIBool-members.xhtml -> ../html-full/classgmx_1_1SimdFIBool-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_3dfde880c4fe7255f4f58a755a0d4b27.xhtml -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_3dfde880c4fe7255f4f58a755a0d4b27.xhtml +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_3dfde880c4fe7255f4f58a755a0d4b27.xhtml -> ../html-full/dir_3dfde880c4fe7255f4f58a755a0d4b27.xhtml +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1EnumerationIterator-members.xhtml -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1EnumerationIterator-members.xhtml +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1EnumerationIterator-members.xhtml -> ../html-full/classgmx_1_1EnumerationIterator-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1DeviceStreamManager-members.xhtml -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DeviceStreamManager-members.xhtml +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1DeviceStreamManager-members.xhtml -> ../html-full/classgmx_1_1DeviceStreamManager-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OutputAdapterContainer-members.xhtml -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OutputAdapterContainer-members.xhtml +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OutputAdapterContainer-members.xhtml -> ../html-full/classgmx_1_1OutputAdapterContainer-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1UnionFinder-members.xhtml -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1UnionFinder-members.xhtml +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1UnionFinder-members.xhtml -> ../html-full/classgmx_1_1UnionFinder-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_395.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_662.svg +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_395.svg -> ../html-full/inherit_graph_662.svg +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/keyvaluetreebuilder_8h__incl.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/keyvaluetreebuilder_8h__incl.svg +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/keyvaluetreebuilder_8h__incl.svg -> ../html-full/keyvaluetreebuilder_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimdFloat.xhtml -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimdFloat.xhtml +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimdFloat.xhtml -> ../html-full/classgmx_1_1SimdFloat.xhtml +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataModuleParallel__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataModuleParallel__inherit__graph.svg 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-> ../html-full/classgmx_1_1AnalysisDataDisplacementModule-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_10_dark.png -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_10_dark.png +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_10_dark.png -> ../html-full/form_10_dark.png +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_82.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_188.svg +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_82.svg -> ../html-full/inherit_graph_188.svg +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/functions_func_y.xhtml -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/functions_func_y.xhtml +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/functions_func_y.xhtml -> ../html-full/functions_func_y.xhtml +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1QMInputFileName.xhtml -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1QMInputFileName.xhtml +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1QMInputFileName.xhtml -> ../html-full/structgmx_1_1QMInputFileName.xhtml +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/nbnxm__enums_8h__incl.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/nbnxm__enums_8h__incl.svg +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/nbnxm__enums_8h__incl.svg -> ../html-full/nbnxm__enums_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/lincs__gpu_8h__incl.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/lincs__gpu_8h__incl.svg +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/lincs__gpu_8h__incl.svg -> ../html-full/lincs__gpu_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1basic__mdspan-members.xhtml -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1basic__mdspan-members.xhtml +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1basic__mdspan-members.xhtml -> ../html-full/classgmx_1_1basic__mdspan-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_525.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_967.svg +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_525.svg -> ../html-full/inherit_graph_967.svg +absolute: 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/build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StepWorkload.xhtml -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StepWorkload.xhtml +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StepWorkload.xhtml -> ../html-full/classgmx_1_1StepWorkload.xhtml +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisArrayData-members.xhtml -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisArrayData-members.xhtml +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisArrayData-members.xhtml -> ../html-full/classgmx_1_1AnalysisArrayData-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/textwriter_8h__incl.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/textwriter_8h__incl.svg +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/textwriter_8h__incl.svg -> ../html-full/textwriter_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/keyvaluetreetransform_8h__incl.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/keyvaluetreetransform_8h__incl.svg +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/keyvaluetreetransform_8h__incl.svg -> ../html-full/keyvaluetreetransform_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_468.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_854.svg +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_468.svg -> ../html-full/inherit_graph_854.svg +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1SimulationTimeStep-members.xhtml -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1SimulationTimeStep-members.xhtml +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1SimulationTimeStep-members.xhtml -> ../html-full/structgmx_1_1SimulationTimeStep-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_463.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_781.svg +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_463.svg -> ../html-full/inherit_graph_781.svg +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1XvgMatch-members.xhtml -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1XvgMatch-members.xhtml +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1XvgMatch-members.xhtml -> ../html-full/classgmx_1_1test_1_1XvgMatch-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1DiagonalMasker_3_01nR_00_01kernelLayout_00_01KernelLayoutClusterRatio_1_1JSizeIsDoubleISize_01_4-members.xhtml -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DiagonalMasker_3_01nR_00_01kernelLayout_00_01KernelLayoutClusterRatio_1_1JSizeIsDoubleISize_01_4-members.xhtml +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1DiagonalMasker_3_01nR_00_01kernelLayout_00_01KernelLayoutClusterRatio_1_1JSizeIsDoubleISize_01_4-members.xhtml -> ../html-full/classgmx_1_1DiagonalMasker_3_01nR_00_01kernelLayout_00_01KernelLayoutClusterRatio_1_1JSizeIsDoubleISize_01_4-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_49e56c817e5e54854c35e136979f97ca.xhtml -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_49e56c817e5e54854c35e136979f97ca.xhtml +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_49e56c817e5e54854c35e136979f97ca.xhtml -> ../html-full/dir_49e56c817e5e54854c35e136979f97ca.xhtml +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/pme__gpu__program_8h__incl.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/pme__gpu__program_8h__incl.svg +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/pme__gpu__program_8h__incl.svg -> ../html-full/pme__gpu__program_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_414.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_702.svg +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_414.svg -> ../html-full/inherit_graph_702.svg absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_186.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_345.svg changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_186.svg -> ../html-full/inherit_graph_345.svg -absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataDisplacementModule-members.xhtml -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataDisplacementModule-members.xhtml -changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataDisplacementModule-members.xhtml -> ../html-full/classgmx_1_1AnalysisDataDisplacementModule-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000023_000103.xhtml -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000023_000103.xhtml +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000023_000103.xhtml -> ../html-full/dir_000023_000103.xhtml +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/requirements_8h__incl.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/requirements_8h__incl.svg +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/requirements_8h__incl.svg -> ../html-full/requirements_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_2.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_2.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_2.js -> ../../html-full/search/groups_2.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_1b.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/all_1d.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_1b.js -> all_1d.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_1a.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/all_1c.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_1a.js -> all_1c.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_5.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_5.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_5.js -> ../../html-full/search/groups_5.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_b.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_b.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_b.js -> ../../html-full/search/groups_b.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_7.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_7.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_7.js -> ../../html-full/search/pages_7.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_1.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_1.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_1.js -> ../../html-full/search/groups_1.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_a.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_a.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_a.js -> ../../html-full/search/groups_a.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_15.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_15.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_15.js -> ../../html-full/search/enums_15.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/close.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/close.svg +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/close.svg -> ../../html-full/search/close.svg +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_c.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_c.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_c.js -> ../../html-full/search/pages_c.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_14.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_14.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_14.js -> ../../html-full/search/enums_14.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_8.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/defines_a.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_8.js -> ../../html-full/search/defines_a.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_4.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_5.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_4.js -> ../../html-full/search/related_5.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_10.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_10.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_10.js -> ../../html-full/search/groups_10.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_c.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_c.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_c.js -> ../../html-full/search/groups_c.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_3.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_3.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_3.js -> ../../html-full/search/groups_3.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_d.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_f.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_d.js -> ../../html-full/search/related_f.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_9.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_9.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_9.js -> ../../html-full/search/groups_9.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_7.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_7.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_7.js -> ../../html-full/search/groups_7.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_0.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_0.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_0.js -> ../../html-full/search/pages_0.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_12.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enumvalues_13.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_12.js -> ../../html-full/search/enumvalues_13.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_10.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_11.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_10.js -> ../../html-full/search/pages_11.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_d.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_e.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_d.js -> ../../html-full/search/pages_e.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/search.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/search.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/search.js -> ../../html-full/search/search.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_6.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_8.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_6.js -> ../../html-full/search/related_8.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_11.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_12.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_11.js -> ../../html-full/search/pages_12.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_5.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_7.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_5.js -> ../../html-full/search/related_7.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/typedefs_11.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/typedefs_11.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/typedefs_11.js -> ../../html-full/search/typedefs_11.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/search.css -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/search.css +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/search.css -> ../../html-full/search/search.css +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_sel.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag_sel.svg +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_sel.svg -> ../../html-full/search/mag_sel.svg +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_d.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_d.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_d.js -> ../../html-full/search/groups_d.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_1.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_1.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_1.js -> ../../html-full/search/pages_1.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_b.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_b.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_b.js -> ../../html-full/search/pages_b.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_5.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_5.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_5.js -> 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/build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_19.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/functions_19.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_19.js -> ../../html-full/search/functions_19.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_7.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_9.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_7.js -> ../../html-full/search/related_9.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_a.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_a.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_a.js -> ../../html-full/search/enums_a.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_13.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_13.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_13.js -> ../../html-full/search/enums_13.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_8.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_8.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_8.js -> ../../html-full/search/groups_8.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_6.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_6.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_6.js -> ../../html-full/search/pages_6.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_3.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_3.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_3.js -> ../../html-full/search/pages_3.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag.svg +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag.svg -> ../../html-full/search/mag.svg +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_6.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_6.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_6.js -> 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/build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_0.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_0.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_0.js -> ../../html-full/search/groups_0.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_f.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_f.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_f.js -> ../../html-full/search/enums_f.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_e.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_e.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_e.js -> ../../html-full/search/groups_e.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_f.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_10.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_f.js -> ../../html-full/search/pages_10.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_seld.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag_seld.svg +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_seld.svg -> ../../html-full/search/mag_seld.svg +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_4.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_4.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_4.js -> ../../html-full/search/pages_4.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_3.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_4.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_3.js -> 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/build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1PlumedInputFilename.xhtml -> ../html-full/structgmx_1_1PlumedInputFilename.xhtml +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_b0856f6b0d80ccb263b2f415c91f9e17.xhtml -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_b0856f6b0d80ccb263b2f415c91f9e17.xhtml +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_b0856f6b0d80ccb263b2f415c91f9e17.xhtml -> ../html-full/dir_b0856f6b0d80ccb263b2f415c91f9e17.xhtml +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1SimdDInt32Tag.xhtml -> 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/build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_1.js -> ../../html-full/search/pages_1.js -absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_a.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_c.js -changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_a.js -> ../../html-full/search/related_c.js -absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_6.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_8.js -changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_6.js -> 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-changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_1a.js -> all_1c.js -absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_e.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_e.js -changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_e.js -> ../../html-full/search/groups_e.js -absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_15.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_15.js -changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_15.js -> 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-> ../html-full/classgmx_1_1test_1_1ConfMatch-members.xhtml -absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionStorageTemplate__coll__graph.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionStorageTemplate__coll__graph.svg -changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionStorageTemplate__coll__graph.svg -> ../html-full/classgmx_1_1OptionStorageTemplate__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/imdoutputprovider_8h__incl.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/imdoutputprovider_8h__incl.svg +changed: 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/build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ThreeFry2x64Fast-members.xhtml -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ThreeFry2x64Fast-members.xhtml +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ThreeFry2x64Fast-members.xhtml -> ../html-full/classgmx_1_1ThreeFry2x64Fast-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StringCompare.xhtml -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StringCompare.xhtml +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StringCompare.xhtml -> ../html-full/classgmx_1_1StringCompare.xhtml 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/build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1FloatingPointTolerance-members.xhtml -> ../html-full/classgmx_1_1test_1_1FloatingPointTolerance-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1MDModulesEnergyOutputToDensityFittingRequestChecker-members.xhtml -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1MDModulesEnergyOutputToDensityFittingRequestChecker-members.xhtml +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1MDModulesEnergyOutputToDensityFittingRequestChecker-members.xhtml -> ../html-full/structgmx_1_1MDModulesEnergyOutputToDensityFittingRequestChecker-members.xhtml +absolute: 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/build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IEnergyAnalysis.xhtml -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IEnergyAnalysis.xhtml +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IEnergyAnalysis.xhtml -> ../html-full/classgmx_1_1IEnergyAnalysis.xhtml +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000108_000170.xhtml -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000108_000170.xhtml +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000108_000170.xhtml -> ../html-full/dir_000108_000170.xhtml +absolute: 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/build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classInteractionDefinitions-members.xhtml -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classInteractionDefinitions-members.xhtml +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classInteractionDefinitions-members.xhtml -> ../html-full/classInteractionDefinitions-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/folderclosedd.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/folderclosedd.svg +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/folderclosedd.svg -> ../html-full/folderclosedd.svg +absolute: 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../html-full/classgmx_1_1AnalysisDataWeightedHistogramModule__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_29.png -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_59.png +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_29.png -> ../html-full/form_59.png +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000065_000092.xhtml -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000066_000093.xhtml +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000065_000092.xhtml -> ../html-lib/dir_000066_000093.xhtml +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1StaticLog2.xhtml -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1StaticLog2.xhtml +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1StaticLog2.xhtml -> ../html-full/structgmx_1_1StaticLog2.xhtml +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/nav_fd.png -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/nav_fd.png +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/nav_fd.png -> ../html-full/nav_fd.png +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/repeatingsection_8h.xhtml -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/repeatingsection_8h.xhtml +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/repeatingsection_8h.xhtml -> ../html-lib/repeatingsection_8h.xhtml +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SelectionOptionInfo__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionOptionInfo__coll__graph.svg +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SelectionOptionInfo__inherit__graph.svg -> ../html-full/classgmx_1_1SelectionOptionInfo__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/graph_legend.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/graph_legend.svg +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/graph_legend.svg -> ../html-full/graph_legend.svg +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_133.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_571.svg +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_133.svg -> ../html-full/inherit_graph_571.svg +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1PlanSetupData.xhtml -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1PlanSetupData.xhtml +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1PlanSetupData.xhtml -> ../html-lib/structgmx_1_1PlanSetupData.xhtml +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1DiagonalMasker_3_01nR_00_01kernelLayout_00_01KernelLayoutClusterRatio_1_1JSizeIsDoubleISize_01_4-members.xhtml -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DiagonalMasker_3_01nR_00_01kernelLayout_00_01KernelLayoutClusterRatio_1_1JSizeIsDoubleISize_01_4-members.xhtml +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1DiagonalMasker_3_01nR_00_01kernelLayout_00_01KernelLayoutClusterRatio_1_1JSizeIsDoubleISize_01_4-members.xhtml -> ../html-full/classgmx_1_1DiagonalMasker_3_01nR_00_01kernelLayout_00_01KernelLayoutClusterRatio_1_1JSizeIsDoubleISize_01_4-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/setprecision_8h.xhtml -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/setprecision_8h.xhtml +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/setprecision_8h.xhtml -> ../html-lib/setprecision_8h.xhtml +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_186.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_908.svg +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_186.svg -> ../html-full/inherit_graph_908.svg +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000058_000002.xhtml -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000059_000002.xhtml +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000058_000002.xhtml -> ../html-full/dir_000059_000002.xhtml +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/requirements_8h__incl.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/requirements_8h__incl.svg +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/requirements_8h__incl.svg -> ../html-full/requirements_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_9.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_9.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_9.js -> ../../html-lib/search/enumvalues_9.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/functions_1b.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/all_1d.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/functions_1b.js -> all_1d.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/functions_1a.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/all_1c.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/functions_1a.js -> ../../html-lib/search/all_1c.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_7.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_9.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_7.js -> ../../html-lib/search/defines_9.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_15.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_15.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_15.js -> ../../html-full/search/enums_15.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/close.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/close.svg +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/close.svg -> ../../html-full/search/close.svg +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_a.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_d.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_a.js -> ../../html-lib/search/defines_d.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/typedefs_13.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/typedefs_13.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/typedefs_13.js -> ../../html-lib/search/typedefs_13.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/variables_9.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/variables_9.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/variables_9.js -> ../../html-lib/search/variables_9.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_11.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_11.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_11.js -> ../../html-lib/search/enumvalues_11.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_6.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_6.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_6.js -> ../../html-lib/search/defines_6.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/search.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/search.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/search.js -> ../../html-full/search/search.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/typedefs_11.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/typedefs_11.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/typedefs_11.js -> ../../html-full/search/typedefs_11.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/search.css -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/search.css +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/search.css -> ../../html-full/search/search.css +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag_sel.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag_sel.svg +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag_sel.svg -> ../../html-full/search/mag_sel.svg +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/classes_9.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/classes_9.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/classes_9.js -> ../../html-lib/search/classes_9.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_9.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_c.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_9.js -> ../../html-lib/search/defines_c.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/functions_a.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_a.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/functions_a.js -> ../../html-lib/search/functions_a.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_14.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_14.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_14.js -> ../../html-lib/search/enumvalues_14.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_c.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_c.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_c.js -> ../../html-lib/search/enums_c.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_13.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_13.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_13.js -> ../../html-lib/search/enumvalues_13.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_9.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_9.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_9.js -> ../../html-lib/search/enums_9.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_13.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_13.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_13.js -> ../../html-full/search/enums_13.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/pages_3.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_4.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/pages_3.js -> ../../html-full/search/pages_4.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_4.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_4.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_4.js -> ../../html-lib/search/defines_4.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag.svg +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag.svg -> ../../html-full/search/mag.svg +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag_d.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag_d.svg +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag_d.svg -> ../../html-full/search/mag_d.svg +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_f.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_f.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_f.js -> ../../html-full/search/enums_f.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/all_1c.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/all_1c.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/all_1c.js -> ../../html-lib/search/all_1c.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag_seld.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag_seld.svg +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag_seld.svg -> ../../html-full/search/mag_seld.svg +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/pages_4.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_5.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/pages_4.js -> ../../html-full/search/pages_5.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/variables_a.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/variables_a.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/variables_a.js -> 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/build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/related_0.js -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_1.js +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/related_0.js -> ../../html-lib/search/related_1.js +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__domdec__constraints__t.xhtml -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__domdec__constraints__t.xhtml +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__domdec__constraints__t.xhtml -> ../html-lib/structgmx__domdec__constraints__t.xhtml +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ThreeFry2x64Fast.xhtml -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ThreeFry2x64Fast.xhtml +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ThreeFry2x64Fast.xhtml -> ../html-lib/classgmx_1_1ThreeFry2x64Fast.xhtml +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classPmeSolve.xhtml -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classPmeSolve.xhtml +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classPmeSolve.xhtml -> ../html-full/classPmeSolve.xhtml +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000006_000002.xhtml -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000006_000002.xhtml +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000006_000002.xhtml -> ../html-lib/dir_000006_000002.xhtml +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000040_000002.xhtml -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000040_000002.xhtml +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000040_000002.xhtml -> ../html-lib/dir_000040_000002.xhtml +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1nbnxn__cj__packed__t.xhtml -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1nbnxn__cj__packed__t.xhtml +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1nbnxn__cj__packed__t.xhtml -> ../html-full/structgmx_1_1nbnxn__cj__packed__t.xhtml +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/msc_inline_mscgraph_12.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/msc_inline_mscgraph_17.svg +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/msc_inline_mscgraph_12.svg -> ../html-full/msc_inline_mscgraph_17.svg +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_106.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_249.svg +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_106.svg -> ../html-lib/inherit_graph_249.svg +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structt__matrix-members.xhtml -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structt__matrix-members.xhtml +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structt__matrix-members.xhtml -> ../html-full/structt__matrix-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/uniformintdistribution_8h__incl.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/uniformintdistribution_8h__incl.svg +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/uniformintdistribution_8h__incl.svg -> ../html-full/uniformintdistribution_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataValue.xhtml -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataValue.xhtml +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataValue.xhtml -> ../html-full/classgmx_1_1AnalysisDataValue.xhtml +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/fileptr_8h__incl.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/fileptr_8h__incl.svg +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/fileptr_8h__incl.svg -> ../html-full/fileptr_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1LennardJonesCalculator_3_01false_00_01InteractionModifiers_1_1PotShift_01_4-members.xhtml -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1LennardJonesCalculator_3_01false_00_01InteractionModifiers_1_1PotShift_01_4-members.xhtml +changed: 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/build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1Range_1_1iterator-members.xhtml -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1Range_1_1iterator-members.xhtml +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1Range_1_1iterator-members.xhtml -> ../html-full/structgmx_1_1Range_1_1iterator-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_13.png -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_13.png +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_13.png -> ../html-full/form_13.png +absolute: 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/build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000159_000070.xhtml -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000160_000071.xhtml +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000159_000070.xhtml -> ../html-lib/dir_000160_000071.xhtml +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/selectionoptionmanager_8h.xhtml -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/selectionoptionmanager_8h.xhtml +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/selectionoptionmanager_8h.xhtml -> ../html-lib/selectionoptionmanager_8h.xhtml +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_93.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_365.svg +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_93.svg -> ../html-full/inherit_graph_365.svg +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/src_2gromacs_2energyanalysis_2analysismodule_8h.xhtml -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/src_2gromacs_2energyanalysis_2analysismodule_8h.xhtml +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/src_2gromacs_2energyanalysis_2analysismodule_8h.xhtml -> ../html-full/src_2gromacs_2energyanalysis_2analysismodule_8h.xhtml 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/build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structSystemMomentum-members.xhtml -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structSystemMomentum-members.xhtml +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structSystemMomentum-members.xhtml -> ../html-full/structSystemMomentum-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_1_dark.png -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_1_dark.png +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_1_dark.png -> ../html-full/form_1_dark.png +absolute: 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/build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IOptionsBehavior-members.xhtml -> ../html-full/classgmx_1_1IOptionsBehavior-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1BoxDeformationHandle-members.xhtml -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1BoxDeformationHandle-members.xhtml +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1BoxDeformationHandle-members.xhtml -> ../html-full/classgmx_1_1BoxDeformationHandle-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_7.svg -> 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/build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000021_000002.xhtml -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000021_000002.xhtml +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000021_000002.xhtml -> ../html-lib/dir_000021_000002.xhtml +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/exponentialdistribution_8h.xhtml -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/exponentialdistribution_8h.xhtml +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/exponentialdistribution_8h.xhtml -> ../html-lib/exponentialdistribution_8h.xhtml +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/baseversion_8h.xhtml -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/baseversion_8h.xhtml +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/baseversion_8h.xhtml -> ../html-lib/baseversion_8h.xhtml +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IdentityFormatter.xhtml -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IdentityFormatter.xhtml +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IdentityFormatter.xhtml -> ../html-full/classgmx_1_1IdentityFormatter.xhtml +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/localatomsetdata_8h.xhtml -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/localatomsetdata_8h.xhtml +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/localatomsetdata_8h.xhtml -> ../html-lib/localatomsetdata_8h.xhtml +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000096_000168.xhtml -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000097_000169.xhtml +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000096_000168.xhtml -> ../html-full/dir_000097_000169.xhtml +absolute: 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/build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FileNameOption__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FileNameOption__coll__graph.svg +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FileNameOption__inherit__graph.svg -> classgmx_1_1FileNameOption__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1TestFileInputRedirector__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1TestFileInputRedirector__coll__graph.svg +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1TestFileInputRedirector__inherit__graph.svg -> classgmx_1_1test_1_1TestFileInputRedirector__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataDisplacementModule__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataDisplacementModule__coll__graph.svg +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataDisplacementModule__inherit__graph.svg -> classgmx_1_1AnalysisDataDisplacementModule__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimulationAlgorithmSetupError__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimulationAlgorithmSetupError__coll__graph.svg +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimulationAlgorithmSetupError__inherit__graph.svg -> classgmx_1_1SimulationAlgorithmSetupError__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ConstraintsElement__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ConstraintsElement__coll__graph.svg +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ConstraintsElement__inherit__graph.svg -> classgmx_1_1ConstraintsElement__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TimeUnitBehavior__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TimeUnitBehavior__coll__graph.svg +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TimeUnitBehavior__inherit__graph.svg -> classgmx_1_1TimeUnitBehavior__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DensityFittingOptions__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DensityFittingOptions__coll__graph.svg +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DensityFittingOptions__inherit__graph.svg -> classgmx_1_1DensityFittingOptions__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1MissingElementConnectionError__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1MissingElementConnectionError__coll__graph.svg +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1MissingElementConnectionError__inherit__graph.svg -> classgmx_1_1MissingElementConnectionError__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ForceElement__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ForceElement__coll__graph.svg +changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ForceElement__inherit__graph.svg -> classgmx_1_1ForceElement__coll__graph.svg absolute: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/_sources/release-notes/2025/major/api.rst.txt -> /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/_sources/release-notes/2024/major/api.rst.txt changed: /build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc/gromacs/html/_sources/release-notes/2025/major/api.rst.txt -> ../../2024/major/api.rst.txt dh_bash-completion -i @@ -395625,18 +395744,18 @@ dh_shlibdeps -pgromacs -L libgromacs10 -l debian/libgromacs10/usr/lib:debian/gromacs/usr/lib dh_installdeb -a dh_gencontrol -a -dpkg-gencontrol: warning: Depends field of package libgromacs-dev: substitution variable ${shlibs:Depends} used, but is not defined dpkg-gencontrol: warning: Depends field of package libnblib-gmx-dev: substitution variable ${shlibs:Depends} used, but is not defined +dpkg-gencontrol: warning: Depends field of package libgromacs-dev: substitution variable ${shlibs:Depends} used, but is not defined dh_md5sums -a dh_builddeb -a -dpkg-deb: building package 'gromacs' in '../gromacs_2025.3-1_amd64.deb'. -dpkg-deb: building package 'gromacs-dbgsym' in '../gromacs-dbgsym_2025.3-1_amd64.deb'. -dpkg-deb: building package 'libgromacs10' in '../libgromacs10_2025.3-1_amd64.deb'. dpkg-deb: building package 'libgromacs10-dbgsym' in '../libgromacs10-dbgsym_2025.3-1_amd64.deb'. +dpkg-deb: building package 'gromacs-dbgsym' in '../gromacs-dbgsym_2025.3-1_amd64.deb'. +dpkg-deb: building package 'libnblib-gmx0-dbgsym' in '../libnblib-gmx0-dbgsym_2025.3-1_amd64.deb'. dpkg-deb: building package 'libgromacs-dev' in '../libgromacs-dev_2025.3-1_amd64.deb'. dpkg-deb: building package 'libnblib-gmx0' in '../libnblib-gmx0_2025.3-1_amd64.deb'. -dpkg-deb: building package 'libnblib-gmx0-dbgsym' in '../libnblib-gmx0-dbgsym_2025.3-1_amd64.deb'. dpkg-deb: building package 'libnblib-gmx-dev' in '../libnblib-gmx-dev_2025.3-1_amd64.deb'. +dpkg-deb: building package 'gromacs' in '../gromacs_2025.3-1_amd64.deb'. +dpkg-deb: building package 'libgromacs10' in '../libgromacs10_2025.3-1_amd64.deb'. dpkg-genbuildinfo --build=binary -O../gromacs_2025.3-1_amd64.buildinfo dpkg-genchanges --build=binary -O../gromacs_2025.3-1_amd64.changes dpkg-genchanges: info: binary-only upload (no source code included) @@ -395644,12 +395763,14 @@ dpkg-buildpackage: info: binary-only upload (no source included) dpkg-genchanges: info: including full source code in upload I: copying local configuration +I: user script /srv/workspace/pbuilder/2219675/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/2219675/tmp/hooks/B01_cleanup finished I: unmounting dev/ptmx filesystem I: unmounting dev/pts filesystem I: unmounting dev/shm filesystem I: unmounting proc filesystem I: unmounting sys filesystem I: cleaning the build env -I: removing directory /srv/workspace/pbuilder/3309663 and its subdirectories -I: Current time: Sat Oct 3 15:42:27 -12 2026 -I: pbuilder-time-stamp: 1791085347 +I: removing directory /srv/workspace/pbuilder/2219675 and its subdirectories +I: Current time: Mon Sep 1 12:30:34 +14 2025 +I: pbuilder-time-stamp: 1756679434